1-(4-cyanophenyl)-5-[4-(methylsulfanyl)phenyl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 812053
• Molecular Formular: C18H13N3O2S
• Molecular Mass: 335.37972
• Monoisotopic Mass: 335.07284767
• SMILES: n1(nc(cc1c1ccc(cc1)SC)C(=O)O)c1ccc(cc1)C#N
• Canonical SMILES: CSc1ccc(cc1)c1cc(nn1c1ccc(cc1)C#N)C(=O)O
• InChI: InChI=1S/C18H13N3O2S/c1-24-15-8-4-13(5-9-15)17-10-16(18(22)23)20-21(17)14-6-2-12(11-19)3-7-14/h2-10H,1H3,(H,22,23)
• InChIKey: SWUVSAXWIJQXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyanophenyl)-5-[4-(methylsulfanyl)phenyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-cyanophenyl)-5-[4-(methylsulfanyl)phenyl]pyrazole-3-carboxylic acid
• Synonyms: 1-(4-CYANO-PHENYL)-5-(4-METHYLSULFANYL-PHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 151507-00-5

CALCULATED PROPERTIES

• Acid pKa: 3.1567237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8358052
• LogD (pH = 7.4): 0.70122
• Log P: 4.1540375
• Molar Refractivity: 94.7981 cm^3
• Polarizability: 37.40994 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%