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

• ChemBase ID: 283663
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(c2cn(nc2)C)sc(cc1C)C(=O)O
• Canonical SMILES: Cn1ncc(c1)c1sc(cc1C)C(=O)O
• InChI: InChI=1S/C10H10N2O2S/c1-6-3-8(10(13)14)15-9(6)7-4-11-12(2)5-7/h3-5H,1-2H3,(H,13,14)
• InChIKey: CLNKGFSOZUDJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-methyl-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylic acid
• Synonyms: 4-methyl-5-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09701864
• PubChem SID: 180669194
• PubChem CID: 25247889

CALCULATED PROPERTIES

• Acid pKa: 3.3417807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.020527393
• LogD (pH = 7.4): -1.2894828
• Log P: 1.9875945
• Molar Refractivity: 69.069 cm^3
• Polarizability: 22.629774 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%