ethyl 5-cyano-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

• ChemBase ID: 254886
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: N1=C(CC(N1c1ccccc1)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=NN(C(C1)C#N)c1ccccc1
• InChI: InChI=1S/C13H13N3O2/c1-2-18-13(17)12-8-11(9-14)16(15-12)10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3
• InChIKey: ZZICNVQVMFXDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyano-1-phenyl-4,5-dihydropyrazole-3-carboxylate
• Synonyms: ethyl 5-cyano-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD09863417
• PubChem SID: 164310796
• PubChem CID: 13261362

CALCULATED PROPERTIES

• Acid pKa: 19.447916
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.64992
• LogD (pH = 7.4): 2.6499202
• Log P: 2.6499202
• Molar Refractivity: 75.9999 cm^3
• Polarizability: 24.974123 Å^3
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.249

Product Information

• Purity: 95%