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

• ChemBase ID: 18175
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(s1)c1cc([nH]n1)C(=O)O
• InChI: InChI=1S/C9H8N2O2S/c1-5-2-3-8(14-5)6-4-7(9(12)13)11-10-6/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: JIJVBLCUMDFCFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxylic acid; 5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxylic acid; 5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-(5-Methyl-thiophen-2-yl)-2H-pyrazole-3-carboxylic acid; 3-(5-Methyl-2-thienyl)-1H-pyrazole-5-carboxylic acid; 3-(5-Methyl-2-thienyl)-1H-pyrazole-5-carboxylic acid; 5-(5-methylthien-2-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD05170033; MFCD03030191
• PubChem SID: 160981482
• PubChem CID: 4660499

CALCULATED PROPERTIES

• Acid pKa: 3.1628232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30404437
• LogD (pH = 7.4): -1.0685105
• Log P: 2.3110983
• Molar Refractivity: 53.5895 cm^3
• Polarizability: 20.869188 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Partition Coefficient: 1.941
• Hydrophobicity(logP): 3.015

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C9H8N2O2S

DETAILS

Sigma Aldrich - CBR01083

Analysis Note
may contain up to 0.5 eq HCl
Other Notes
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Legal Information
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