2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)acetic acid hydrochloride

• ChemBase ID: 144138
• Molecular Formular: C6H9ClN2O3
• Molecular Mass: 192.60026
• Monoisotopic Mass: 192.03016984
• SMILES: CC1=NN(C(=O)C1)CC(=O)O.Cl
• Canonical SMILES: CC1=NN(C(=O)C1)CC(=O)O.Cl
• InChI: InChI=1S/C6H8N2O3.ClH/c1-4-2-5(9)8(7-4)3-6(10)11;/h2-3H2,1H3,(H,10,11);1H
• InChIKey: AJJYJOMPYGWRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: (3-methyl-5-oxo-4H-pyrazol-1-yl)acetic acid hydrochloride
• Synonyms: (3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD13186143
• PubChem SID: 162238355
• PubChem CID: 53398859

CALCULATED PROPERTIES

• Acid pKa: 3.5843585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.564227
• LogD (pH = 7.4): -4.001888
• Log P: -0.65327454
• Molar Refractivity: 35.7995 cm^3
• Polarizability: 13.672906 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H9ClN2O3

DETAILS

Sigma Aldrich - CBR00789

Other Notes
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Legal Information
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