4-[3-(methoxycarbonyl)-5-(thiophen-2-yl)-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 73576
• Molecular Formular: C16H12N2O4S
• Molecular Mass: 328.34248
• Monoisotopic Mass: 328.05177787
• SMILES: n1(c2ccc(cc2)C(=O)O)c(cc(n1)C(=O)OC)c1cccs1
• Canonical SMILES: COC(=O)c1nn(c(c1)c1cccs1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H12N2O4S/c1-22-16(21)12-9-13(14-3-2-8-23-14)18(17-12)11-6-4-10(5-7-11)15(19)20/h2-9H,1H3,(H,19,20)
• InChIKey: LHFRNFJFRXSGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(methoxycarbonyl)-5-(thiophen-2-yl)-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 4-[3-(methoxycarbonyl)-5-(thiophen-2-yl)pyrazol-1-yl]benzoic acid
• Synonyms: 1-(4-Carboxyphenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid methyl ester; Methyl 1-(4-carboxyphenyl)-5-thien-2-yl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD06245440
• PubChem SID: 162038495
• PubChem CID: 2771752

CALCULATED PROPERTIES

• Acid pKa: 4.557928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2624083
• LogD (pH = 7.4): 0.48878422
• Log P: 3.250349
• Molar Refractivity: 85.2328 cm^3
• Polarizability: 33.78012 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant