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

C17H12ClF3N2O2S — CID 18914515

IUPAC4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClF3N2O2S/c1-26(24,25)13-8-4-11(5-9-13)15-14(10-2-6-12(18)7-3-10)16(23-22-15)17(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyCFHYHSXPAWGXKQ-UHFFFAOYSA-N
MW400.81 g/mol
LogP4.82
Rot. Bonds3

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

4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 18914515) has the molecular formula C17H12ClF3N2O2S and a molecular weight of 400.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID18914515
Molecular FormulaC17H12ClF3N2O2S
Molecular Weight400.81 g/mol
Exact Mass400.03
IUPAC Name4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClF3N2O2S/c1-26(24,25)13-8-4-11(5-9-13)15-14(10-2-6-12(18)7-3-10)16(23-22-15)17(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyCFHYHSXPAWGXKQ-UHFFFAOYSA-N
XLogP4.82
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 15380222
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-1H-pyrazole
CID 15380227
4-(4-Chlorophenyl)-3-phenyl-5-(trifluoromethyl)-1 H-pyrazole
CID 166451204
3-(4-Chlorophenyl)-5-[4-(methylsulfanyl)phenyl]-1H-pyrazole
CID 67757957
4-(4-fluorophenyl)-3-[4-(methylthio)phenyl]-5-(trifluoromethyl)-1H-pyrazole
CID 15380221
4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-2-enylpyrazole
CID 17816755
[4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl] butanoate
CID 17816842
4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazole
CID 17816940
4-(4-Chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)-1-prop-2-enylpyrazole
CID 17817024
3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 17817049
5-(4-chloro-2-fluorophenyl)-4-methyl-3-methylsulfanyl-1H-pyrazole
CID 18690744
4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355193

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 18914515) is 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is CS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is CFHYHSXPAWGXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2S/c1-26(24,25)13-8-4-11(5-9-13)15-14(10-2-6-12(18)7-3-10)16(23-22-15)17(19,20)21/h2-9H,1H3,(H,22,23).
What are the key properties of 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 400.81 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 18914515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).