1-[(2-methylphenyl)methyl]-1H-pyrazol-4-amine

• ChemBase ID: 122238
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(ncc(c1)N)Cc1c(C)cccc1
• Canonical SMILES: Nc1cnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C11H13N3/c1-9-4-2-3-5-10(9)7-14-8-11(12)6-13-14/h2-6,8H,7,12H2,1H3
• InChIKey: WBQGANWPTDYTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]pyrazol-4-amine
• Synonyms: 1-(2-methylbenzyl)-1H-pyrazol-4-amine

Database IDs

• PubChem SID: 162216591
• PubChem CID: 7022044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8100389
• LogD (pH = 7.4): 1.810074
• Log P: 1.8100744
• Molar Refractivity: 69.3156 cm^3
• Polarizability: 21.39524 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true