4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole

C23H16ClF3N2O2S — CID 19041362

IUPAC4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccc3Cl)c(C(F)(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H16ClF3N2O2S/c1-32(30,31)17-13-11-15(12-14-17)21-20(18-9-5-6-10-19(18)24)22(23(25,26)27)28-29(21)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyNDAAWXKBPAJWKY-UHFFFAOYSA-N
MW476.91 g/mol
LogP6.28
Rot. Bonds4

About 4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole

4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 19041362) has the molecular formula C23H16ClF3N2O2S and a molecular weight of 476.91 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID19041362
Molecular FormulaC23H16ClF3N2O2S
Molecular Weight476.91 g/mol
Exact Mass476.06
IUPAC Name4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccc3Cl)c(C(F)(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H16ClF3N2O2S/c1-32(30,31)17-13-11-15(12-14-17)21-20(18-9-5-6-10-19(18)24)22(23(25,26)27)28-29(21)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyNDAAWXKBPAJWKY-UHFFFAOYSA-N
XLogP6.28
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.91
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole (CID 19041362) is 4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1ccc(-c2c(-c3ccccc3Cl)c(C(F)(F)F)nn2-c2ccccc2)cc1.
What is the InChIKey of 4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is NDAAWXKBPAJWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O2S/c1-32(30,31)17-13-11-15(12-14-17)21-20(18-9-5-6-10-19(18)24)22(23(25,26)27)28-29(21)16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of 4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole?
4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 476.91 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19041362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).