1-Benzyl-3,4,5-trimethyl-1H-pyrazole
PubChem CID: 563178
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| Compound Synonyms | 1-Benzyl-3,4,5-trimethyl-1H-pyrazole, 1-benzyl-3,4,5-trimethylpyrazole, 23147-78-6, SCHEMBL12281117, DTXSID80340274, KDGAKYBYIHVBDF-UHFFFAOYSA-N, AKOS008956850, 1-Benzyl-3,4,5-trimethyl-1H-pyrazole #, Pyrazole, 1-phenylmethyl-3,4,5-trimethyl-, Q63409246 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC2)CC1 |
| Deep Smiles | Ccnncc5C))C))Ccccccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(CN2CCCN2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-benzyl-3,4,5-trimethylpyrazole |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16N2 |
| Scaffold Graph Node Bond Level | c1ccc(Cn2cccn2)cc1 |
| Inchi Key | KDGAKYBYIHVBDF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-benzyl-3,4,5-trimethyl-1h-pyrazole |
| Esol Class | Soluble |
| Functional Groups | cnn(c)C |
| Compound Name | 1-Benzyl-3,4,5-trimethyl-1H-pyrazole |
| Exact Mass | 200.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.131 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 200.28 |
| 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 |
| Inchi | InChI=1S/C13H16N2/c1-10-11(2)14-15(12(10)3)9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3 |
| Smiles | CC1=C(N(N=C1C)CC2=CC=CC=C2)C |
| 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