3,6-Dimethyl-1H-indazole
PubChem CID: 589741
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| Compound Synonyms | 3,6-Dimethyl-1H-indazole, 7746-28-3, 3,6-dimethyl-2H-indazole, 1H-Indazole, 3,6-dimethyl-, SCHEMBL12247, 3,6-Dimethyl-1H-indazole #, SCHEMBL13154871, DTXSID80343442, YELUYTLFUPWAIQ-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 28.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | Ccccccc6)n[nH]c5C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzopyrazoles |
| Scaffold Graph Node Level | C1CCC2NNCC2C1 |
| Classyfire Subclass | Indazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 146.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-dimethyl-2H-indazole |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10N2 |
| Scaffold Graph Node Bond Level | c1ccc2n[nH]cc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YELUYTLFUPWAIQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.3 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.798 |
| Synonyms | 3,6-dimethyl-1h-indazole |
| Esol Class | Soluble |
| Functional Groups | cn[nH]c |
| Compound Name | 3,6-Dimethyl-1H-indazole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.084 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 146.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8134511454545454 |
| Inchi | InChI=1S/C9H10N2/c1-6-3-4-8-7(2)10-11-9(8)5-6/h3-5H,1-2H3,(H,10,11) |
| Smiles | CC1=CC2=NNC(=C2C=C1)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965 - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all