1-[(2-chlorophenyl)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 122241
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1n(ccc1N)Cc1c(Cl)cccc1
• Canonical SMILES: Nc1ccn(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C10H10ClN3/c11-9-4-2-1-3-8(9)7-14-6-5-10(12)13-14/h1-6H,7H2,(H2,12,13)
• InChIKey: JCONEINCKQOFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(2-chlorobenzyl)-1H-pyrazol-3-amine

Database IDs

• PubChem SID: 162216594
• PubChem CID: 599015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4893045
• LogD (pH = 7.4): 2.4950812
• Log P: 2.4951553
• Molar Refractivity: 69.3927 cm^3
• Polarizability: 21.48961 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true