3-(1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 17062
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(C(CC(=O)O)C)cccn1
• Canonical SMILES: OC(=O)CC(n1cccn1)C
• InChI: InChI=1S/C7H10N2O2/c1-6(5-7(10)11)9-4-2-3-8-9/h2-4,6H,5H2,1H3,(H,10,11)
• InChIKey: LLMHIHGJTUQQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 3-(pyrazol-1-yl)butanoic acid
• Synonyms: 3-(1H-Pyrazol-1-yl)butanoic acid; 3-(1H-Pyrazol-1-yl)butanoic acid; 3-Pyrazol-1-yl-butyric acid

Database IDs

• CAS Number: 890092-84-9
• MDL Number: MFCD06589818
• PubChem SID: 160980369
• PubChem CID: 3159310

CALCULATED PROPERTIES

• Acid pKa: 4.081538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9089175
• LogD (pH = 7.4): -2.584122
• Log P: 0.53267694
• Molar Refractivity: 50.1642 cm^3
• Polarizability: 15.064563 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.062

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - CBR00237

Other Notes
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Legal Information
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