1-(4-chlorophenyl)-3-(4-fluorophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 97259
• Molecular Formular: C15H11ClFN3
• Molecular Mass: 287.7193432
• Monoisotopic Mass: 287.06255327
• SMILES: n1c(c2ccc(cc2)F)cc(n1c1ccc(cc1)Cl)N
• Canonical SMILES: Fc1ccc(cc1)c1cc(n(n1)c1ccc(cc1)Cl)N
• InChI: InChI=1S/C15H11ClFN3/c16-11-3-7-13(8-4-11)20-15(18)9-14(19-20)10-1-5-12(17)6-2-10/h1-9H,18H2
• InChIKey: BREFARZBMCPRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(4-fluorophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-amine
• Synonyms: 5-Amino-1-(4-chlorophenyl)-3-(4-fluorophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD04122777
• PubChem SID: 162083870
• PubChem CID: 5233527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.097755
• LogD (pH = 7.4): 4.0992327
• Log P: 4.0992517
• Molar Refractivity: 78.1588 cm^3
• Polarizability: 30.984035 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive