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

• ChemBase ID: 115517
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1(c(cnn1c1ccc(cc1)C)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cnn(c1N)c1ccc(cc1)C
• InChI: InChI=1S/C12H13N3O2/c1-8-3-5-9(6-4-8)15-11(13)10(7-14-15)12(16)17-2/h3-7H,13H2,1-2H3
• InChIKey: KPVVKQBYNMLXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986596
• PubChem SID: 162100372
• PubChem CID: 20967246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4862213
• LogD (pH = 7.4): 2.4863265
• Log P: 2.4863276
• Molar Refractivity: 65.4399 cm^3
• Polarizability: 24.729969 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.506

Product Information

• Purity: 95+%