3-methyl-1-phenyl-1H-pyrazol-5-yl 2-chloroacetate

• ChemBase ID: 78944
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: n1(c2ccccc2)c(cc(n1)C)OC(=O)CCl
• Canonical SMILES: ClCC(=O)Oc1cc(nn1c1ccccc1)C
• InChI: InChI=1S/C12H11ClN2O2/c1-9-7-11(17-12(16)8-13)15(14-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3
• InChIKey: LCFCXKBAJJXTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-1H-pyrazol-5-yl 2-chloroacetate
• IUPAC Traditional name: 5-methyl-2-phenylpyrazol-3-yl 2-chloroacetate
• Synonyms: 3-methyl-1-phenyl-1H-pyrazol-5-yl 2-chloroacetate

Database IDs

• MDL Number: MFCD00661851
• PubChem SID: 162043707
• PubChem CID: 2774474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4241405
• LogD (pH = 7.4): 2.4243279
• Log P: 2.4243302
• Molar Refractivity: 64.1501 cm^3
• Polarizability: 25.431053 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true