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

• ChemBase ID: 71762
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2,14H2,1H3
• InChIKey: IWCZALNAGZMKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14678-87-6
• MDL Number: MFCD00973905
• PubChem SID: 162037159
• PubChem CID: 4101804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9336526
• LogD (pH = 7.4): 2.9337575
• Log P: 2.933759
• Molar Refractivity: 69.9521 cm^3
• Polarizability: 26.690062 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.141
• Hydrophobicity(logP): 3.636

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 95+%