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

• ChemBase ID: 12555
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1n(ccc1C)CCC(=O)O
• Canonical SMILES: Cc1ccn(n1)CCC(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-6-2-4-9(8-6)5-3-7(10)11/h2,4H,3,5H2,1H3,(H,10,11)
• InChIKey: FPLLCFQUZAEVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72145-00-7
• MDL Number: MFCD00577274
• PubChem SID: 160975862
• PubChem CID: 776840

CALCULATED PROPERTIES

• Acid pKa: 4.151145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1964316
• LogD (pH = 7.4): -2.8690598
• Log P: -0.06809796
• Molar Refractivity: 50.3369 cm^3
• Polarizability: 14.9890375 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.273

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - CBR00193

Other Notes
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Legal Information
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