ethyl 5-amino-1-(3-chlorophenyl)-4-cyano-1H-pyrazole-3-carboxylate

• ChemBase ID: 291001
• Molecular Formular: C13H11ClN4O2
• Molecular Mass: 290.70504
• Monoisotopic Mass: 290.05705329
• SMILES: O=C(c1nn(c2cccc(Cl)c2)c(N)c1C#N)OCC
• Canonical SMILES: CCOC(=O)c1nn(c(c1C#N)N)c1cccc(c1)Cl
• InChI: InChI=1S/C13H11ClN4O2/c1-2-20-13(19)11-10(7-15)12(16)18(17-11)9-5-3-4-8(14)6-9/h3-6H,2,16H2,1H3
• InChIKey: QZWOLRNHCXXTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(3-chlorophenyl)-4-cyano-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(3-chlorophenyl)-4-cyanopyrazole-3-carboxylate
• Synonyms: Ethyl 5-amino-1-(3-chlorophenyl)-4-cyano-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 96734-87-1
• PubChem SID: 180676532
• PubChem CID: 13426005

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.325705
• LogD (pH = 7.4): 2.3257055
• Log P: 2.3257055
• Molar Refractivity: 75.3017 cm^3
• Polarizability: 28.563925 Å^3
• Polar Surface Area: 93.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%