3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole

C17H12Cl2F2N2O2S — CID 19001573

IUPAC3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)Cl)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12Cl2F2N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
InChIKeyYHESCKBDJVGGHB-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.88
Rot. Bonds4

About 3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole

3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole (PubChem CID 19001573) has the molecular formula C17H12Cl2F2N2O2S and a molecular weight of 417.26 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
PubChem CID19001573
Molecular FormulaC17H12Cl2F2N2O2S
Molecular Weight417.26 g/mol
Exact Mass416.00
IUPAC Name3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)Cl)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12Cl2F2N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
InChIKeyYHESCKBDJVGGHB-UHFFFAOYSA-N
XLogP4.88
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole (CID 19001573) is 3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)Cl)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is YHESCKBDJVGGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F2N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3.
What are the key properties of 3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole?
3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 417.26 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 19001573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).