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

• ChemBase ID: 279753
• Molecular Formular: C15H12ClN3
• Molecular Mass: 269.72888
• Monoisotopic Mass: 269.07197508
• SMILES: n1(nc(cc1N)c1ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1nc(cc1N)c1ccccc1
• InChI: InChI=1S/C15H12ClN3/c16-12-7-4-8-13(9-12)19-15(17)10-14(18-19)11-5-2-1-3-6-11/h1-10H,17H2
• InChIKey: GZEMJWSTADRWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 618098-26-3
• MDL Number: MFCD04122808
• PubChem SID: 164335663
• PubChem CID: 2973276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.955149
• LogD (pH = 7.4): 3.956532
• Log P: 3.9565496
• Molar Refractivity: 77.9424 cm^3
• Polarizability: 31.396498 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.308

Product Information

• Purity: 95%