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

• ChemBase ID: 291007
• Molecular Formular: C13H11FN4O2
• Molecular Mass: 274.2504432
• Monoisotopic Mass: 274.08660383
• SMILES: O=C(c1nn(c2cccc(F)c2)c(N)c1C#N)OCC
• Canonical SMILES: CCOC(=O)c1nn(c(c1C#N)N)c1cccc(c1)F
• InChI: InChI=1S/C13H11FN4O2/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: BXGKXBXCUWTBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150164-17-2
• PubChem SID: 180676538
• PubChem CID: 46739247

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8643622
• LogD (pH = 7.4): 1.8643627
• Log P: 1.8643627
• Molar Refractivity: 70.7133 cm^3
• Polarizability: 26.380138 Å^3
• Polar Surface Area: 93.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%