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

• ChemBase ID: 123243
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1ncccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccccn1
• InChI: InChI=1S/C11H12N4O2/c1-2-17-11(16)8-7-14-15(10(8)12)9-5-3-4-6-13-9/h3-7H,2,12H2,1H3
• InChIKey: UPTKQJLYDVZTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69722-29-8
• MDL Number: MFCD01124472
• PubChem SID: 162217596
• PubChem CID: 742041

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7064085
• LogD (pH = 7.4): 1.7064983
• Log P: 1.7064995
• Molar Refractivity: 63.3039 cm^3
• Polarizability: 23.279707 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.062

Product Information

• Purity: 95%