2-Isobutyl-3-methoxypyrazine
PubChem CID: 32594
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-ISOBUTYL-3-METHOXYPYRAZINE, 24683-00-9, 3-Isobutyl-2-methoxypyrazine, 2-Methoxy-3-(2-methylpropyl)pyrazine, 2-Methoxy-3-isobutylpyrazine, 2-methoxy-3-isobutyl pyrazine, Pyrazine, 2-methoxy-3-(2-methylpropyl)-, 1dzk, FEMA No. 3132, Pyrazine, 2-isobutyl-3-methoxy-, IBMP, DTXSID9051907, S327O0T12O, EINECS 246-402-1, MFCD00006128, 3-methoxy-2-isobutylpyrazine, DTXCID4030469, Pyrazine, 2-isobutyl-3-methoxy, Pyrazine, 2-methoxy, 3-isobutyl, 2-Methoxy-3-(2-methyl-propyl) pyrazine, Pyrazine, 2-(2-methylpropyl)-3-methoxy, Pyrazine, 3-methoxy-2-(2-methylpropyl), 2-ISOBUTYL-3-METHOXYPYRAZINE [FHFI], PRZ, 2-Isobutyl-3-methoxypyrazine 100 microg/mL in Methanol, Galbazine, UNII-S327O0T12O, 2-Isobutyl-3-methoxy-pyrazine, 2nnd, 1qy1, 2-Methoxy-3isobutylpyrazine, CHEMBL97355, SCHEMBL113424, BDBM12031, FEMA 3132, UXFSPRAGHGMRSQ-UHFFFAOYSA-, MSK2928, CHEBI:229442, HY-W017141R, 2-Isobutyl-3-methoxypyrazine, 8CI, Tox21_303996, 2-Isobutyl-3-methoxypyrazine, 99%, AKOS015837530, 1ST2928, CS-W017857, DB04512, DS-4663, FI63381, HY-W017141, 2-methoxy-3-(2-methylpropyl)-pyrazine, 2-Isobutyl-3-methoxypyrazine (Standard), NCGC00357216-01, PD006042, SY015681, CAS-24683-00-9, DB-021268, DB-293209, DB-314100, 2-Isobutyl-3-methoxypyrazine, >=99%, FG, I0331, NS00012682, 2-Isobutyl-3-methoxypyrazine, analytical standard, A817435, Q15633924, InChI=1/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3, 246-402-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyrazine and Piperazine alkaloids |
| Deep Smiles | COcnccnc6CCC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Diazines |
| Description | Occurs in petitgrain and galbanum oils, potent bell-pepper component. Fragrance and flavouring ingredient with powerful earthy flavour. 2-Methoxy-3-(2-methylpropyl)pyrazine is found in many foods, some of which are pepper (c. frutescens), pepper (c. annuum), green bell pepper, and orange bell pepper. |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-3-(2-methylpropyl)pyrazine |
| Prediction Hob | 1.0 |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14N2O |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UXFSPRAGHGMRSQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.872 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.503 |
| Synonyms | 1dzk, 2-Isobutyl-3-methoxy-pyrazine, 2-Isobutyl-3-methoxypyrazine, 2-Isobutyl-3-methoxypyrazine, 8CI, 2-methoxy-3-(2-methyl-propyl) pyrazine, 2-Methoxy-3-(2-methylpropyl)-pyrazine, 2-Methoxy-3-isobutylpyrazine, 3-Isobutyl-2-methoxypyrazine, 3-methoxy-2-isobutylpyrazine, FEMA 3132, Galbazine, IBMP, PRZ, Pyrazine, 2-(2-methylpropyl)-3-methoxy, Pyrazine, 2-isobutyl-3-methoxy, Pyrazine, 2-isobutyl-3-methoxy-, Pyrazine, 2-methoxy-3-(2-methylpropyl)-, pyrazine, 2-methoxy, 3-isobutyl, Pyrazine, 3-methoxy-2-(2-methylpropyl), 1DZK, 2-Isobutyl-3-methoxypyrazine, 8ci, 2-Methoxy-3-(2-methyl-propyl) pyrazine, 3-Methoxy-2-isobutylpyrazine, Pyrazine, 2-methoxy, 3-isobutyl, 2-iso-butyl-3-methoxy-pyrazine, 2-isobutyl-3-methoxypyrazine, 2-methoxy-3-(2-methylpropyl)pyrazine, 2-methoxy-3-isobutyl-pyrazine, 3-isobutyl-2-methoxypyrazine |
| Esol Class | Soluble |
| Functional Groups | cOC, cnc |
| Compound Name | 2-Isobutyl-3-methoxypyrazine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 166.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.111 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6742888 |
| Inchi | InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3 |
| Smiles | CC(C)CC1=NC=CN=C1OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxypyrazines |
| Np Classifier Superclass | Tetramate alkaloids, Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 4. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580 - 5. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580 - 6. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all