1-methyl-3-(thiophen-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 246009
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(c(nn(c1)C)c1sccc1)C(=O)O
• Canonical SMILES: Cn1cc(c(n1)c1cccs1)C(=O)O
• InChI: InChI=1S/C9H8N2O2S/c1-11-5-6(9(12)13)8(10-11)7-3-2-4-14-7/h2-5H,1H3,(H,12,13)
• InChIKey: KPLDVDPCEHHBII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(thiophen-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-3-(thiophen-2-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-methyl-3-(thiophen-2-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09965802
• PubChem SID: 164301919
• PubChem CID: 42281966

CALCULATED PROPERTIES

• Acid pKa: 3.3576453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26148129
• LogD (pH = 7.4): -1.5449046
• Log P: 1.8689125
• Molar Refractivity: 63.8717 cm^3
• Polarizability: 20.871088 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.42

Product Information

• Purity: 95%