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

• ChemBase ID: 88030
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: s1c(ccc1)c1cc(nn1C)C(=O)O
• Canonical SMILES: Cn1nc(cc1c1cccs1)C(=O)O
• InChI: InChI=1S/C9H8N2O2S/c1-11-7(8-3-2-4-14-8)5-6(10-11)9(12)13/h2-5H,1H3,(H,12,13)
• InChIKey: URCWVEMABYSGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 869901-15-5
• MDL Number: MFCD08271952
• PubChem SID: 162075070
• PubChem CID: 7537648

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.159628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52663493
• LogD (pH = 7.4): -1.6634378
• Log P: 1.7889136
• Molar Refractivity: 63.7492 cm^3
• Polarizability: 20.862331 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 156-158°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%