1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole

C18H15ClF2N2O2S — CID 18355418

IUPAC1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole
SMILESCc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H15ClF2N2O2S/c1-11-3-6-13(9-15(11)19)23-17(10-16(22-23)18(20)21)12-4-7-14(8-5-12)26(2,24)25/h3-10,18H,1-2H3
InChIKeyKMVCITVBDDIRMK-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.84
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole

1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole (PubChem CID 18355418) has the molecular formula C18H15ClF2N2O2S and a molecular weight of 396.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole
PubChem CID18355418
Molecular FormulaC18H15ClF2N2O2S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole
SMILESCc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H15ClF2N2O2S/c1-11-3-6-13(9-15(11)19)23-17(10-16(22-23)18(20)21)12-4-7-14(8-5-12)26(2,24)25/h3-10,18H,1-2H3
InChIKeyKMVCITVBDDIRMK-UHFFFAOYSA-N
XLogP4.84
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole (CID 18355418) is 1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole is Cc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is KMVCITVBDDIRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N2O2S/c1-11-3-6-13(9-15(11)19)23-17(10-16(22-23)18(20)21)12-4-7-14(8-5-12)26(2,24)25/h3-10,18H,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole?
1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 396.85 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 18355418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).