ethyl 1-(4-aminophenyl)-5-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 256327
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(c(n(nc1)c1ccc(N)cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1ccc(cc1)N
• InChI: InChI=1S/C13H15N3O2/c1-3-18-13(17)12-8-15-16(9(12)2)11-6-4-10(14)5-7-11/h4-8H,3,14H2,1-2H3
• InChIKey: ZYALVCIJPGMKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-aminophenyl)-5-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-aminophenyl)-5-methylpyrazole-4-carboxylate
• Synonyms: ethyl 1-(4-aminophenyl)-5-methyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 260046-88-6
• MDL Number: MFCD01313371
• PubChem SID: 164312237
• PubChem CID: 2741478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.744894
• LogD (pH = 7.4): 1.7893865
• Log P: 1.7899846
• Molar Refractivity: 71.0437 cm^3
• Polarizability: 26.570444 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.537

Product Information

• Purity: 95%