2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole

C17H14ClF3N2O2S — CID 10111751

IUPAC2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(C2CC(C(F)(F)F)=NN2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClF3N2O2S/c1-26(24,25)14-8-2-11(3-9-14)15-10-16(17(19,20)21)22-23(15)13-6-4-12(18)5-7-13/h2-9,15H,10H2,1H3
InChIKeyJBRFWCGJQZUHBW-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.61
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole

2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole (PubChem CID 10111751) has the molecular formula C17H14ClF3N2O2S and a molecular weight of 402.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
PubChem CID10111751
Molecular FormulaC17H14ClF3N2O2S
Molecular Weight402.83 g/mol
Exact Mass402.04
IUPAC Name2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(C2CC(C(F)(F)F)=NN2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClF3N2O2S/c1-26(24,25)14-8-2-11(3-9-14)15-10-16(17(19,20)21)22-23(15)13-6-4-12(18)5-7-13/h2-9,15H,10H2,1H3
InChIKeyJBRFWCGJQZUHBW-UHFFFAOYSA-N
XLogP4.61
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The IUPAC name of 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole (CID 10111751) is 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole is CS(=O)(=O)c1ccc(C2CC(C(F)(F)F)=NN2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The InChIKey is JBRFWCGJQZUHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O2S/c1-26(24,25)14-8-2-11(3-9-14)15-10-16(17(19,20)21)22-23(15)13-6-4-12(18)5-7-13/h2-9,15H,10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole has a molecular weight of 402.83 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole is sourced from PubChem (CID 10111751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).