3-(3-chlorophenyl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 252433
• Molecular Formular: C15H12ClN3
• Molecular Mass: 269.72888
• Monoisotopic Mass: 269.07197508
• SMILES: n1n(c(cc1c1cc(Cl)ccc1)N)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)c1cc(n(n1)c1ccccc1)N
• InChI: InChI=1S/C15H12ClN3/c16-12-6-4-5-11(9-12)14-10-15(17)19(18-14)13-7-2-1-3-8-13/h1-10H,17H2
• InChIKey: ZSAALVSCHDALKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(3-chlorophenyl)-2-phenylpyrazol-3-amine
• Synonyms: 3-(3-chlorophenyl)-1-phenyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 1006463-99-5
• MDL Number: MFCD06738764
• PubChem SID: 164308343
• PubChem CID: 16227217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.955264
• LogD (pH = 7.4): 3.9565334
• Log P: 3.9565496
• Molar Refractivity: 77.9424 cm^3
• Polarizability: 31.396194 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 4.238

Product Information

• Purity: 95%; 98%