3-(4-methyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 57620
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(cc(cn1)C)CCC(=O)O
• Canonical SMILES: Cc1cn(nc1)CCC(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-6-4-8-9(5-6)3-2-7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
• InChIKey: YKUGTKGRFAGQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methylpyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-Methyl-1H-pyrazol-1-yl)propanoic acid; 3-(4-Methyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• CAS Number: 512809-65-3
• MDL Number: MFCD03465752
• PubChem SID: 162062383
• PubChem CID: 4179918

CALCULATED PROPERTIES

• Acid pKa: 4.1269646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76724917
• LogD (pH = 7.4): -2.4579105
• Log P: 0.62952334
• Molar Refractivity: 50.7866 cm^3
• Polarizability: 14.991548 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.273

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - CBR00219

Other Notes
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Legal Information
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