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

• ChemBase ID: 240188
• Molecular Formular: C21H23N3
• Molecular Mass: 317.42742
• Monoisotopic Mass: 317.18919775
• SMILES: n1n(c(cc1c1ccc(cc1)C1CCCCC1)N)c1ccccc1
• Canonical SMILES: Nc1cc(nn1c1ccccc1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C21H23N3/c22-21-15-20(23-24(21)19-9-5-2-6-10-19)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h2,5-6,9-16H,1,3-4,7-8,22H2
• InChIKey: GVIJTRBXAFYKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyclohexylphenyl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-cyclohexylphenyl)-2-phenylpyrazol-3-amine
• Synonyms: 3-(4-cyclohexylphenyl)-1-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD06358655
• PubChem SID: 164296098
• PubChem CID: 2517692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.465999
• LogD (pH = 7.4): 5.4674754
• Log P: 5.4674945
• Molar Refractivity: 99.3292 cm^3
• Polarizability: 39.872803 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.13

Product Information

• Purity: 95%