5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole

C18H11F4N3O2S — CID 59925887

IUPAC5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole
SMILES[C-]#[N+]c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C18H11F4N3O2S/c1-23-12-4-6-13(7-5-12)25-15(10-17(24-25)18(20,21)22)11-3-8-16(14(19)9-11)28(2,26)27/h3-10H,2H3
InChIKeyWWNTWNQKJLOEQF-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.65
Rot. Bonds3

About 5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole

5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 59925887) has the molecular formula C18H11F4N3O2S and a molecular weight of 409.36 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID59925887
Molecular FormulaC18H11F4N3O2S
Molecular Weight409.36 g/mol
Exact Mass409.05
IUPAC Name5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole
SMILES[C-]#[N+]c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C18H11F4N3O2S/c1-23-12-4-6-13(7-5-12)25-15(10-17(24-25)18(20,21)22)11-3-8-16(14(19)9-11)28(2,26)27/h3-10H,2H3
InChIKeyWWNTWNQKJLOEQF-UHFFFAOYSA-N
XLogP4.65
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate
CID 22316799
4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315604
N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 11794986
1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 22747151
chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane
CID 89290219
5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole
CID 22746746
1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole
CID 140787712
N-[4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
CID 10524951
1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 22746898
4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
CID 22747250
1-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]pyrazole
CID 174549054
5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole
CID 22745619

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole (CID 59925887) is 5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole is [C-]#[N+]c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of 5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is WWNTWNQKJLOEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N3O2S/c1-23-12-4-6-13(7-5-12)25-15(10-17(24-25)18(20,21)22)11-3-8-16(14(19)9-11)28(2,26)27/h3-10H,2H3.
What are the key properties of 5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole?
5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 409.36 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59925887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).