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

• ChemBase ID: 17164
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(c2cccs2)c(c([nH]n1)C(=O)O)C
• Canonical SMILES: OC(=O)c1[nH]nc(c1C)c1cccs1
• InChI: InChI=1S/C9H8N2O2S/c1-5-7(6-3-2-4-14-6)10-11-8(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: RZFZFQSJPCUVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-5-(thiophen-2-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-Methyl-5-thiophen-2-yl-2H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 890621-27-9
• MDL Number: MFCD07186409
• PubChem SID: 160980471
• PubChem CID: 3159639

CALCULATED PROPERTIES

• Acid pKa: 3.3424318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.034926582
• LogD (pH = 7.4): -1.2383802
• Log P: 2.178659
• Molar Refractivity: 53.5744 cm^3
• Polarizability: 20.874994 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false