ethyl 5-amino-1-(2-cyanoethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 237990
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: c1(c(n(nc1)CCC#N)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1N)CCC#N
• InChI: InChI=1S/C9H12N4O2/c1-2-15-9(14)7-6-12-13(8(7)11)5-3-4-10/h6H,2-3,5,11H2,1H3
• InChIKey: LHWXEAUTYKWYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(2-cyanoethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(2-cyanoethyl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(2-cyanoethyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD03618496
• PubChem SID: 164293900
• PubChem CID: 4739105

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4444605
• LogD (pH = 7.4): 0.44469774
• Log P: 0.44470075
• Molar Refractivity: 65.4523 cm^3
• Polarizability: 19.994247 Å^3
• Polar Surface Area: 93.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.566

Product Information

• Purity: 95%