4-(1H-pyrazol-4-yl)butanoic acid

• ChemBase ID: 50889
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1[nH]cc(c1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-9-5-6/h4-5H,1-3H2,(H,8,9)(H,10,11)
• InChIKey: JERYBZWKMTUGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)butanoic acid
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)butanoic acid
• Synonyms: 4-(1H-Pyrazol-4-yl)butanoic acid; 4-(1H-pyrazol-4-yl)butanoic acid; 4-(1H-Pyrazol-4-yl)-butyric acid

Database IDs

• CAS Number: 84302-87-4
• MDL Number: MFCD08691432
• PubChem SID: 162055652
• PubChem CID: 28063221

CALCULATED PROPERTIES

• Acid pKa: 4.0903754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6298503
• LogD (pH = 7.4): -2.3076744
• Log P: 0.80431545
• Molar Refractivity: 40.255 cm^3
• Polarizability: 15.063542 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• 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 - CBR00132

Other Notes
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Legal Information
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