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

• ChemBase ID: 291009
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: O=C(c1nn(c2ccc(C)cc2)c(N)c1C#N)OCC
• Canonical SMILES: CCOC(=O)c1nn(c(c1C#N)N)c1ccc(cc1)C
• InChI: InChI=1S/C14H14N4O2/c1-3-20-14(19)12-11(8-15)13(16)18(17-12)10-6-4-9(2)5-7-10/h4-7H,3,16H2,1-2H3
• InChIKey: OFGRJFITISXAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 152992-58-0
• PubChem SID: 180676540
• PubChem CID: 14955483

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2350817
• LogD (pH = 7.4): 2.2350821
• Log P: 2.2350821
• Molar Refractivity: 75.5381 cm^3
• Polarizability: 28.4197 Å^3
• Polar Surface Area: 93.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%