ethyl 5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 41477
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: c1(c(cnn1c1cc(Cl)ccc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1cccc(c1)Cl
• InChI: InChI=1S/C12H12ClN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-4-8(13)6-9/h3-7H,2,14H2,1H3
• InChIKey: CQYOTMSWCKDYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(3-chlorophenyl)pyrazole-4-carboxylate
• Synonyms: Ethyl 5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 15001-08-8
• MDL Number: MFCD00973940
• PubChem SID: 162046240
• PubChem CID: 757292

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9336529
• LogD (pH = 7.4): 2.9337575
• Log P: 2.933759
• Molar Refractivity: 69.9521 cm^3
• Polarizability: 26.701078 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117 °C; 115-117°C
• Hydrophobicity(logP): 3.718

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%