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

• ChemBase ID: 122197
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1(ncc(c1)N)Cc1c(Cl)cccc1
• Canonical SMILES: Nc1cnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C10H10ClN3/c11-10-4-2-1-3-8(10)6-14-7-9(12)5-13-14/h1-5,7H,6,12H2
• InChIKey: PZQYFVCAUFJJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216550
• PubChem CID: 842706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9006623
• LogD (pH = 7.4): 1.9006972
• Log P: 1.9006977
• Molar Refractivity: 69.0792 cm^3
• Polarizability: 21.497557 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true