4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 57105
• Molecular Formular: C10H8BrClFN3
• Molecular Mass: 304.5460232
• Monoisotopic Mass: 302.95741517
• SMILES: n1(cc(c(n1)N)Br)Cc1c(cccc1Cl)F
• Canonical SMILES: Fc1cccc(c1Cn1nc(c(c1)Br)N)Cl
• InChI: InChI=1S/C10H8BrClFN3/c11-7-5-16(15-10(7)14)4-6-8(12)2-1-3-9(6)13/h1-3,5H,4H2,(H2,14,15)
• InChIKey: OQZSUQJWJZWEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-amine
• Synonyms: 4-Bromo-1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD02254033
• PubChem SID: 162061868
• PubChem CID: 7022268

CALCULATED PROPERTIES

• Acid pKa: 19.001745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4052575
• LogD (pH = 7.4): 3.4065928
• Log P: 3.4066098
• Molar Refractivity: 77.2319 cm^3
• Polarizability: 24.215296 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false