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

• ChemBase ID: 239480
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1nccc(c1)C
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1nccc(c1)C
• InChI: InChI=1S/C12H14N4O2/c1-3-18-12(17)9-7-15-16(11(9)13)10-6-8(2)4-5-14-10/h4-7H,3,13H2,1-2H3
• InChIKey: DSCCSTAVKURCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09882259
• PubChem SID: 164295390
• PubChem CID: 24253020

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.219722
• LogD (pH = 7.4): 2.2199183
• Log P: 2.2199209
• Molar Refractivity: 68.3451 cm^3
• Polarizability: 25.036558 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.173

Product Information

• Purity: 95%