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

• ChemBase ID: 31746
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)c1cccs1
• InChI: InChI=1S/C9H8N2O2S/c1-11-7(9(12)13)5-6(10-11)8-3-2-4-14-8/h2-5H,1H3,(H,12,13)
• InChIKey: YSTOGMCNCZGBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(thiophen-2-yl)pyrazole-3-carboxylic acid
• Synonyms: 2-Methyl-5-thiophen-2-yl-2H-pyrazole-3-carboxylic acid; 1-methyl-3-thien-2-yl-1H-pyrazole-5-carboxylic acid; 1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylic acid; 1-methyl-3-(2-thienyl)-1H-pyrazole-5-carboxylic acid; 1-methyl-3-(2-thienyl)-1{H}-pyrazole-5-carboxylic acid; 5-Carboxy-1-methyl-3-(thien-2-yl)-1H-pyrazole; 2-(5-Carboxy-1-methyl-1H-pyrazol-3-yl)thiophene; 1-Methyl-3-(thien-2-yl)-1H-pyrazole-5-carboxylic acid 97%

Database IDs

• CAS Number: 871825-56-8
• MDL Number: MFCD08271954
• PubChem SID: 160995053
• PubChem CID: 20109897

CALCULATED PROPERTIES

• Acid pKa: 3.2706842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42290783
• LogD (pH = 7.4): -1.6434821
• Log P: 1.7889136
• Molar Refractivity: 63.7492 cm^3
• Polarizability: 20.870718 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C
• Partition Coefficient: 0.659

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%