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

• ChemBase ID: 114922
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(nccc1)CC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C7H10N2O2/c1-6(7(10)11)5-9-4-2-3-8-9/h2-4,6H,5H2,1H3,(H,10,11)
• InChIKey: FWIFKSTVTRTEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-3-(pyrazol-1-yl)propanoic acid
• Synonyms: 2-Methyl-3-(1H-pyrazol-1-yl)propanoic acid; 2-Methyl-3-(1H-pyrazol-1-yl)propanoic acid

Database IDs

• CAS Number: 197094-12-5
• MDL Number: MFCD07643180
• PubChem SID: 162099704
• PubChem CID: 6483897

CALCULATED PROPERTIES

• Acid pKa: 4.04473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81932974
• LogD (pH = 7.4): -2.4808707
• Log P: 0.6590882
• Molar Refractivity: 50.3199 cm^3
• Polarizability: 15.0647 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.154
• Hydrophobicity(logP): 0.533

Product Information

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

DETAILS

Sigma Aldrich - CBR00373

Other Notes
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