3-[3,5-dimethyl-1-(4-sulfamoylphenyl)-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 246208
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H17N3O4S/c1-9-13(7-8-14(18)19)10(2)17(16-9)11-3-5-12(6-4-11)22(15,20)21/h3-6H,7-8H2,1-2H3,(H,18,19)(H2,15,20,21)
• InChIKey: ATSRJEPDHYZLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-dimethyl-1-(4-sulfamoylphenyl)-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[3,5-dimethyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]propanoic acid
• Synonyms: 3-{1-[4-(aminosulfonyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

Database IDs

• MDL Number: MFCD06660801
• PubChem SID: 164302118
• PubChem CID: 4961915

CALCULATED PROPERTIES

• Acid pKa: 4.0944257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.40022102
• LogD (pH = 7.4): -2.0608165
• Log P: 0.7833982
• Molar Refractivity: 82.2274 cm^3
• Polarizability: 32.292797 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.939

Product Information

• Purity: 95%