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

C17H13Cl2F3N2O2S — CID 10181531

IUPAC2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(C2CC(C(F)(F)F)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H13Cl2F3N2O2S/c1-27(25,26)12-5-2-10(3-6-12)15-9-16(17(20,21)22)23-24(15)14-7-4-11(18)8-13(14)19/h2-8,15H,9H2,1H3
InChIKeyFTMOPUYNYHRMFN-UHFFFAOYSA-N
MW437.27 g/mol
LogP5.27
Rot. Bonds3

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

2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole (PubChem CID 10181531) has the molecular formula C17H13Cl2F3N2O2S and a molecular weight of 437.27 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
PubChem CID10181531
Molecular FormulaC17H13Cl2F3N2O2S
Molecular Weight437.27 g/mol
Exact Mass436.00
IUPAC Name2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(C2CC(C(F)(F)F)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H13Cl2F3N2O2S/c1-27(25,26)12-5-2-10(3-6-12)15-9-16(17(20,21)22)23-24(15)14-7-4-11(18)8-13(14)19/h2-8,15H,9H2,1H3
InChIKeyFTMOPUYNYHRMFN-UHFFFAOYSA-N
XLogP5.27
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.27
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dichlorophenyl)-N-methyl-5-phenyl-N''-(4-(trifluoromethyl)phenylsulfonyl)-4,5-dihydro-1H-pyrazole-3-carboximidamide
CID 46880411
5-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46830107
1H-Pyrazole, 3-(4-chlorophenyl)-4,5-dihydro-1-(4-(methylsulfonyl)phenyl)-
CID 84333
(3S)-2-(4-fluorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
CID 44632375
4-[3-(2,4-Dichlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 9803153
3-(2,4-Dichlorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 9845914
2-(4-Methylsulfonylphenyl)-3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 9929188
4,5-dihydro-1-(4-methylphenyl]-5-(4-methylsulphonylphenyl)-3-trifluoromethyl-1H-pyrazole
CID 9929869
2-(2-Fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 10110661
2-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 10111751
2-(3-Methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 10156729
2-(4-Fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 10156959

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The IUPAC name of 2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole (CID 10181531) is 2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole is CS(=O)(=O)c1ccc(C2CC(C(F)(F)F)=NN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The InChIKey is FTMOPUYNYHRMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O2S/c1-27(25,26)12-5-2-10(3-6-12)15-9-16(17(20,21)22)23-24(15)14-7-4-11(18)8-13(14)19/h2-8,15H,9H2,1H3.
What are the key properties of 2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole has a molecular weight of 437.27 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole is sourced from PubChem (CID 10181531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).