ethyl 5-amino-4-cyano-1-(2-fluorophenyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 291003
• Molecular Formular: C13H11FN4O2
• Molecular Mass: 274.2504432
• Monoisotopic Mass: 274.08660383
• SMILES: O=C(c1nn(c2ccccc2F)c(N)c1C#N)OCC
• Canonical SMILES: CCOC(=O)c1nn(c(c1C#N)N)c1ccccc1F
• InChI: InChI=1S/C13H11FN4O2/c1-2-20-13(19)11-8(7-15)12(16)18(17-11)10-6-4-3-5-9(10)14/h3-6H,2,16H2,1H3
• InChIKey: ZZIJVOLDQLEWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4-cyano-1-(2-fluorophenyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carboxylate
• Synonyms: Ethyl 5-amino-4-cyano-1-(2-fluorophenyl)-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 1150164-20-7
• PubChem SID: 180676534
• PubChem CID: 46739248

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8643624
• LogD (pH = 7.4): 1.8643627
• Log P: 1.8643627
• Molar Refractivity: 70.7133 cm^3
• Polarizability: 26.385056 Å^3
• Polar Surface Area: 93.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%