methyl 3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate

• ChemBase ID: 244901
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1(c(=O)[nH][nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH][nH]c1=O
• InChI: InChI=1S/C5H6N2O3/c1-10-5(9)3-2-6-7-4(3)8/h2H,1H3,(H2,6,7,8)
• InChIKey: GAWWMETUNCXVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 3-oxo-1,2-dihydropyrazole-4-carboxylate
• Synonyms: methyl 3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD18830722
• PubChem SID: 164300811
• PubChem CID: 45089968

CALCULATED PROPERTIES

• Acid pKa: 6.766994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8618151
• LogD (pH = 7.4): -1.464101
• Log P: -0.840359
• Molar Refractivity: 42.485 cm^3
• Polarizability: 12.246633 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.096

Product Information

• Purity: 95%