1-phenyl-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 73449
• Molecular Formular: C14H10N2O2S
• Molecular Mass: 270.3064
• Monoisotopic Mass: 270.04629857
• SMILES: n1(c2ccccc2)c(cc(n1)C(=O)O)c1cccs1
• Canonical SMILES: OC(=O)c1nn(c(c1)c1cccs1)c1ccccc1
• InChI: InChI=1S/C14H10N2O2S/c17-14(18)11-9-12(13-7-4-8-19-13)16(15-11)10-5-2-1-3-6-10/h1-9H,(H,17,18)
• InChIKey: GVUATZWSTXLFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-phenyl-5-(thiophen-2-yl)pyrazole-3-carboxylic acid
• Synonyms: 1-Phenyl-5-thien-2-yl-1H-pyrazole-3-carboxylic acid; 1-phenyl-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 220192-02-9
• MDL Number: MFCD06245378
• PubChem SID: 162038369
• PubChem CID: 2771679

CALCULATED PROPERTIES

• Acid pKa: 3.1527545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1251501
• LogD (pH = 7.4): -0.0065477337
• Log P: 3.446872
• Molar Refractivity: 73.2075 cm^3
• Polarizability: 29.346952 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 4.156

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%