1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole

C24H18ClF3N2O2S — CID 19355258

IUPAC1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2nn(Cc3ccccc3)c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18ClF3N2O2S/c1-33(31,32)20-13-9-18(10-14-20)22-21(17-7-11-19(25)12-8-17)23(24(26,27)28)30(29-22)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyOHWLGIMJHMAZCO-UHFFFAOYSA-N
MW490.93 g/mol
LogP6.34
Rot. Bonds5

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

1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole (PubChem CID 19355258) has the molecular formula C24H18ClF3N2O2S and a molecular weight of 490.93 g/mol. Its IUPAC name is 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
PubChem CID19355258
Molecular FormulaC24H18ClF3N2O2S
Molecular Weight490.93 g/mol
Exact Mass490.07
IUPAC Name1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2nn(Cc3ccccc3)c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18ClF3N2O2S/c1-33(31,32)20-13-9-18(10-14-20)22-21(17-7-11-19(25)12-8-17)23(24(26,27)28)30(29-22)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyOHWLGIMJHMAZCO-UHFFFAOYSA-N
XLogP6.34
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.93
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole (CID 19355258) is 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole is CS(=O)(=O)c1ccc(-c2nn(Cc3ccccc3)c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is OHWLGIMJHMAZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O2S/c1-33(31,32)20-13-9-18(10-14-20)22-21(17-7-11-19(25)12-8-17)23(24(26,27)28)30(29-22)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3.
What are the key properties of 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 490.93 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19355258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).