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

• ChemBase ID: 120630
• Molecular Formular: C13H14ClN3O2
• Molecular Mass: 279.72216
• Monoisotopic Mass: 279.07745438
• SMILES: c1(c(n(nc1)Cc1ccc(Cl)cc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1N)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C13H14ClN3O2/c1-2-19-13(18)11-7-16-17(12(11)15)8-9-3-5-10(14)6-4-9/h3-7H,2,8,15H2,1H3
• InChIKey: XLJYQNIGQHYSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00750790
• PubChem SID: 162214983
• PubChem CID: 778101

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0000513
• LogD (pH = 7.4): 3.0002708
• Log P: 3.0002737
• Molar Refractivity: 85.1064 cm^3
• Polarizability: 27.802244 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.644

Product Information

• Purity: 95%