1,3-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 24683
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(c(nn(c1)C)C)C(=O)O
• Canonical SMILES: Cn1nc(c(c1)C(=O)O)C
• InChI: InChI=1S/C6H8N2O2/c1-4-5(6(9)10)3-8(2)7-4/h3H,1-2H3,(H,9,10)
• InChIKey: YALJPBXSARRWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1,3-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1,3-Dimethyl-1H-pyrazole-4-carboxylic acid; 1,3-Dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 78703-53-4
• MDL Number: MFCD00464005
• PubChem SID: 160987990
• PubChem CID: 1273304

CALCULATED PROPERTIES

• Acid pKa: 3.3083177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0829594
• LogD (pH = 7.4): -3.2544768
• Log P: -0.10247302
• Molar Refractivity: 46.8091 cm^3
• Polarizability: 13.07526 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Partition Coefficient: -0.184
• Hydrophobicity(logP): 0.23

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C6H8N2O2

DETAILS

Sigma Aldrich - CBR00325

Other Notes
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Legal Information
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