ethyl 5-amino-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxylate

• ChemBase ID: 120597
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1(c(n(nc1)Cc1ccc(cc1)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1N)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H17N3O2/c1-3-19-14(18)12-8-16-17(13(12)15)9-11-6-4-10(2)5-7-11/h4-8H,3,9,15H2,1-2H3
• InChIKey: GRZBHWKKQUNVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(4-methylbenzyl)-1H-pyrazole-4-carboxylate

Database IDs

• PubChem SID: 162214950
• PubChem CID: 937102

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9094281
• LogD (pH = 7.4): 2.9096475
• Log P: 2.9096503
• Molar Refractivity: 85.3428 cm^3
• Polarizability: 27.664492 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true