4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 122274
• Molecular Formular: C10H8Cl2FN3
• Molecular Mass: 260.0950232
• Monoisotopic Mass: 259.00793085
• SMILES: c1(c(nn(c1)Cc1c(cc(cc1)F)Cl)N)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1cc(c(n1)N)Cl
• InChI: InChI=1S/C10H8Cl2FN3/c11-8-3-7(13)2-1-6(8)4-16-5-9(12)10(14)15-16/h1-3,5H,4H2,(H2,14,15)
• InChIKey: JXBUYIYZKOHYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-amine
• Synonyms: 4-chloro-1-(2-chloro-4-fluorobenzyl)-1H-pyrazol-3-amine

Database IDs

• PubChem SID: 162216627
• PubChem CID: 7022262

CALCULATED PROPERTIES

• Acid pKa: 18.359943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2409196
• LogD (pH = 7.4): 3.2418895
• Log P: 3.2419019
• Molar Refractivity: 74.4139 cm^3
• Polarizability: 23.210371 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true