5-(1H-pyrazol-4-yl)thiophene-2-carboxylic acid

• ChemBase ID: 90883
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: n1cc(c[nH]1)c1ccc(s1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1c[nH]nc1
• InChI: InChI=1S/C8H6N2O2S/c11-8(12)7-2-1-6(13-7)5-3-9-10-4-5/h1-4H,(H,9,10)(H,11,12)
• InChIKey: VNNAXEJGTOYJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrazol-4-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(1H-pyrazol-4-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(1H-Pyrazol-4-yl)thiophene-2-carboxylic acid 97%; 5-(1H-Pyrazol-4-yl)thiophene-2-carboxylic Acid

Database IDs

• CAS Number: 1017794-49-8
• MDL Number: MFCD08056305
• PubChem SID: 162077592
• PubChem CID: 26967258

CALCULATED PROPERTIES

• Acid pKa: 3.3453536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.65655774
• LogD (pH = 7.4): -1.9263234
• Log P: 1.3115813
• Molar Refractivity: 48.8118 cm^3
• Polarizability: 19.12357 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true