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

• ChemBase ID: 115527
• Molecular Formular: C11H10ClN3O2
• Molecular Mass: 251.669
• Monoisotopic Mass: 251.04615426
• SMILES: c1(c(cnn1c1ccc(cc1)Cl)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cnn(c1N)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClN3O2/c1-17-11(16)9-6-14-15(10(9)13)8-4-2-7(12)3-5-8/h2-6H,13H2,1H3
• InChIKey: SKWPKQFDGNJKAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986607
• PubChem SID: 162101469
• PubChem CID: 33677640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5768447
• LogD (pH = 7.4): 2.5769496
• Log P: 2.576951
• Molar Refractivity: 65.2035 cm^3
• Polarizability: 24.857117 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.8

Product Information

• Purity: 95+%