3-ethyl-4-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 17163
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(c(c(n[nH]1)CC)C)C(=O)O
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-3-5-4(2)6(7(10)11)9-8-5/h3H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: MFNJGDMJKJLUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-ethyl-4-methyl-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-Ethyl-4-methyl-1H-pyrazole-5-carboxylic acid; 5-Ethyl-4-methyl-2H-pyrazole-3-carboxylic acid; 3-ethyl-4-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 1094347-64-4
• MDL Number: MFCD06735403
• PubChem SID: 160980470
• PubChem CID: 3159638

CALCULATED PROPERTIES

• Acid pKa: 3.3839555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.93676543
• LogD (pH = 7.4): -2.2150111
• Log P: 1.0293998
• Molar Refractivity: 41.1387 cm^3
• Polarizability: 14.901447 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - CBR00040

Other Notes
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Legal Information
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