1-[(3,4-dichlorophenyl)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 122233
• Molecular Formular: C10H9Cl2N3
• Molecular Mass: 242.10456
• Monoisotopic Mass: 241.01735266
• SMILES: n1n(ccc1N)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Nc1ccn(n1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H9Cl2N3/c11-8-2-1-7(5-9(8)12)6-15-4-3-10(13)14-15/h1-5H,6H2,(H2,13,14)
• InChIKey: HDCJOTJJYUOQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(3,4-dichlorobenzyl)-1H-pyrazol-3-amine

Database IDs

• PubChem SID: 162216586
• PubChem CID: 7019302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0933416
• LogD (pH = 7.4): 3.0991256
• Log P: 3.0992
• Molar Refractivity: 74.1975 cm^3
• Polarizability: 23.42169 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true