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

• ChemBase ID: 244372
• Molecular Formular: C7H11ClN2O3
• Molecular Mass: 206.62684
• Monoisotopic Mass: 206.0458199
• SMILES: N1=C(C(C(=O)N1C)CC(=O)O)C.Cl
• Canonical SMILES: OC(=O)CC1C(=NN(C1=O)C)C.Cl
• InChI: InChI=1S/C7H10N2O3.ClH/c1-4-5(3-6(10)11)7(12)9(2)8-4;/h5H,3H2,1-2H3,(H,10,11);1H
• InChIKey: QMDCTRATYQYOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628514
• PubChem SID: 164300282
• PubChem CID: 71757489

CALCULATED PROPERTIES

• Acid pKa: 4.1581736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8224767
• LogD (pH = 7.4): -3.5255394
• Log P: -0.46394464
• Molar Refractivity: 40.5558 cm^3
• Polarizability: 15.481996 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.587

Product Information

• Purity: 95%