2-Isopropyl-3-methoxypyrazine
PubChem CID: 33166
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| Compound Synonyms | 2-ISOPROPYL-3-METHOXYPYRAZINE, 25773-40-4, 2-Methoxy-3-isopropylpyrazine, 2-methoxy-3-propan-2-ylpyrazine, 3-isopropyl-2-methoxypyrazine, Pyrazine, 2-methoxy-3-(1-methylethyl)-, 1FL7L111A6, 2-methoxy-3-(propan-2-yl)pyrazine, 2-methoxy-3-(1-methylethyl)pyrazine, bean pyrazine, Pyrazine, methoxy(1-methylethyl)-, UNII-1FL7L111A6, EINECS 247-256-1, MFCD00006135, Isopropylmethoxypyrazine, Isopropyl methylpyrazine, 1qy2, Isopropyl methoxy pyrazine, UNII-C90S36R5GY, CHEMBL96852, SCHEMBL111252, FEMA No. 3358, C90S36R5GY, DTXSID4067147, BDBM12030, NTOPKICPEQUPPH-UHFFFAOYSA-, 2-methoxy-3-propan-2-yl-pyrazine, EINECS 299-837-4, GS2586, 2-Isopropyl-3-methoxypyrazine, 97%, 3-METHOXY-2-ISOPROPYLPYRAZINE, AKOS015851854, CS-W013294, DB01760, DS-4678, FEMA NO. 3358, 3-METHOXY-, 2-Isopropyl-(3,5 or 6)-methoxypyrazine, PD008445, PYRAZINE, 2-ISOPROPYL-3-METHOXY-, 2-Isopropyl-3-methoxypyrazine, 99%, FG, DB-021269, I0577, NS00012738, D70658, A818004, Q424957, 2-Isopropyl-3-methoxypyrazine 100 microg/mL in Methanol, InChI=1/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3 |
|---|---|
| Ghose Rule | False |
| 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 | COcnccnc6CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Diazines |
| Description | Occurs in petitgrain and galbanum oil. Perfumery and flavouring ingredient. Associated with musty/earthy aromas of marine fish, cheeses, drinking water and a wide range of vegetables. Component of *FEMA 3358*. 2-Isopropyl-3-methoxypyrazine is found in many foods, some of which are red bell pepper, green bell pepper, fishes, and pepper (c. annuum). |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 117.0 |
| 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-propan-2-ylpyrazine |
| Prediction Hob | 1.0 |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12N2O |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NTOPKICPEQUPPH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-Isopropyl-3-methoxypyrazine, 3-Isopropyl-2-methoxypyrazine, 2-Methoxy-3-isopropylpyrazine, 2-isopropyl-3-methoxy pyrazine, 2-isopropyl-3-methoxypyrazine |
| Esol Class | Soluble |
| Functional Groups | cOC, cnc |
| Compound Name | 2-Isopropyl-3-methoxypyrazine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 152.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.19 |
| 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 | -2.315257763636364 |
| Inchi | InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3 |
| Smiles | CC(C)C1=NC=CN=C1OC |
| 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:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699005 - 3. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1079 - 4. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:ISBN:9788172362461