methyl 1-(4-cyanophenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate

• ChemBase ID: 264970
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: c1(c(c(=O)n([nH]1)c1ccc(C#N)cc1)CCO)C(=O)OC
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccc(cc1)C#N)C(=O)OC
• InChI: InChI=1S/C14H13N3O4/c1-21-14(20)12-11(6-7-18)13(19)17(16-12)10-4-2-9(8-15)3-5-10/h2-5,16,18H,6-7H2,1H3
• InChIKey: MNEWXBJZNVNHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-cyanophenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 1-(4-cyanophenyl)-4-(2-hydroxyethyl)-5-oxo-2H-pyrazole-3-carboxylate
• Synonyms: methyl 1-(4-cyanophenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD14705687
• PubChem SID: 164320880
• PubChem CID: 47002336

CALCULATED PROPERTIES

• Acid pKa: 3.7359324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.78058946
• LogD (pH = 7.4): -0.8818493
• Log P: 0.34119567
• Molar Refractivity: 84.9987 cm^3
• Polarizability: 27.872997 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.162

Product Information

• Purity: 95%