1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase ID: 80733
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: s1c2c(cc1C(=O)O)c(nn2C)C
• Canonical SMILES: OC(=O)c1cc2c(s1)n(nc2C)C
• InChI: InChI=1S/C8H8N2O2S/c1-4-5-3-6(8(11)12)13-7(5)10(2)9-4/h3H,1-2H3,(H,11,12)
• InChIKey: QRANSYHQSVJLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dimethylthieno[2,3-c]pyrazole-5-carboxylic acid
• Synonyms: 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid; 5-Carboxy-1,3-dimethyl-1H-thieno[2,3-c]pyrazole; 1,3-Dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid 95%

Database IDs

• CAS Number: 25252-46-4
• MDL Number: MFCD00126746
• PubChem SID: 162067853
• PubChem CID: 2776541

CALCULATED PROPERTIES

• Acid pKa: 3.3077357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7070039
• LogD (pH = 7.4): -1.9492502
• Log P: 1.307216
• Molar Refractivity: 58.9512 cm^3
• Polarizability: 18.584112 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260°C; 304 - 306°C
• Hydrophobicity(logP): 1.862

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%