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

• ChemBase ID: 240020
• Molecular Formular: C23H20ClN3O2
• Molecular Mass: 405.8768
• Monoisotopic Mass: 405.12440458
• SMILES: c1(c(n(nc1c1ccccc1)c1ccc(cc1)Cl)N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1c(nn(c1N)c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C23H20ClN3O2/c1-28-19-13-8-16(14-20(19)29-2)21-22(15-6-4-3-5-7-15)26-27(23(21)25)18-11-9-17(24)10-12-18/h3-14H,25H2,1-2H3
• InChIKey: VSARPJKQTOQUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09959896
• PubChem SID: 164295930
• PubChem CID: 46741298

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.287683
• LogD (pH = 7.4): 5.288423
• Log P: 5.2884326
• Molar Refractivity: 116.005 cm^3
• Polarizability: 47.388607 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.255

Product Information

• Purity: 95%