1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole

C17H12F3N3O3S — CID 162670931

IUPAC1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(N=O)c2-c2ccccc2)cc1
InChIInChI=1S/C17H12F3N3O3S/c1-27(25,26)13-9-7-12(8-10-13)23-15(11-5-3-2-4-6-11)14(22-24)16(21-23)17(18,19)20/h2-10H,1H3
InChIKeyTUIBLHRNILNRTJ-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.36
Rot. Bonds4

About 1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole

1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 162670931) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID162670931
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Name1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(N=O)c2-c2ccccc2)cc1
InChIInChI=1S/C17H12F3N3O3S/c1-27(25,26)13-9-7-12(8-10-13)23-15(11-5-3-2-4-6-11)14(22-24)16(21-23)17(18,19)20/h2-10H,1H3
InChIKeyTUIBLHRNILNRTJ-UHFFFAOYSA-N
XLogP4.36
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole (CID 162670931) is 1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(N=O)c2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is TUIBLHRNILNRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c1-27(25,26)13-9-7-12(8-10-13)23-15(11-5-3-2-4-6-11)14(22-24)16(21-23)17(18,19)20/h2-10H,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole?
1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 395.36 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 162670931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).