ethyl 5-amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 123960
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: c1(c(cnn1c1ccc(cc1)OC)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(cc1)OC
• InChI: InChI=1S/C13H15N3O3/c1-3-19-13(17)11-8-15-16(12(11)14)9-4-6-10(18-2)7-5-9/h4-8H,3,14H2,1-2H3
• InChIKey: BUDSDMNAGPWSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218313
• PubChem CID: 4456866

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1719368
• LogD (pH = 7.4): 2.1720417
• Log P: 2.172043
• Molar Refractivity: 71.6105 cm^3
• Polarizability: 27.334276 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true