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

C17H12ClF3N2O2S — CID 19355193

IUPAC4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2Cl)cc1
InChIInChI=1S/C17H12ClF3N2O2S/c1-26(24,25)11-8-6-10(7-9-11)15-14(12-4-2-3-5-13(12)18)16(23-22-15)17(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyNHMBZVFAKHOWCS-UHFFFAOYSA-N
MW400.81 g/mol
LogP4.82
Rot. Bonds3

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

4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 19355193) has the molecular formula C17H12ClF3N2O2S and a molecular weight of 400.81 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID19355193
Molecular FormulaC17H12ClF3N2O2S
Molecular Weight400.81 g/mol
Exact Mass400.03
IUPAC Name4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2Cl)cc1
InChIInChI=1S/C17H12ClF3N2O2S/c1-26(24,25)11-8-6-10(7-9-11)15-14(12-4-2-3-5-13(12)18)16(23-22-15)17(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyNHMBZVFAKHOWCS-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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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 19355193) is 4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is CS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is NHMBZVFAKHOWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2S/c1-26(24,25)11-8-6-10(7-9-11)15-14(12-4-2-3-5-13(12)18)16(23-22-15)17(19,20)21/h2-9H,1H3,(H,22,23).
What are the key properties of 4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
4-(2-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-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 19355193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).