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

• ChemBase ID: 233150
• Molecular Formular: C15H12ClN3
• Molecular Mass: 269.72888
• Monoisotopic Mass: 269.07197508
• SMILES: n1n(c(cc1c1ccc(cc1)Cl)N)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)c1nn(c(c1)N)c1ccccc1
• InChI: InChI=1S/C15H12ClN3/c16-12-8-6-11(7-9-12)14-10-15(17)19(18-14)13-4-2-1-3-5-13/h1-10H,17H2
• InChIKey: ZLGORAQNGFCUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-2-phenylpyrazol-3-amine
• Synonyms: 3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-5-amine; 5-(4-CHLORO-PHENYL)-2-PHENYL-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 19652-14-3
• MDL Number: MFCD00197059
• PubChem SID: 164289060
• PubChem CID: 2769585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9551542
• LogD (pH = 7.4): 3.9565322
• Log P: 3.9565496
• Molar Refractivity: 77.9424 cm^3
• Polarizability: 31.396318 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 4.238

Product Information

• Purity: 95%; 98%