3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile

C12H2Cl2F7N3O2S — CID 126506899

IUPAC3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
SMILESN#CC1(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=NC(F)=C1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H2Cl2F7N3O2S/c13-5-1-4(11(16,17)18)2-6(14)7(5)10(3-22)8(9(15)23-24-10)27(25,26)12(19,20)21/h1-2H
InChIKeyDMELLNRLMKATSC-UHFFFAOYSA-N
MW456.13 g/mol
LogP5.27
Rot. Bonds2

About 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile

3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (PubChem CID 126506899) has the molecular formula C12H2Cl2F7N3O2S and a molecular weight of 456.13 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
PubChem CID126506899
Molecular FormulaC12H2Cl2F7N3O2S
Molecular Weight456.13 g/mol
Exact Mass454.91
IUPAC Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
SMILESN#CC1(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=NC(F)=C1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H2Cl2F7N3O2S/c13-5-1-4(11(16,17)18)2-6(14)7(5)10(3-22)8(9(15)23-24-10)27(25,26)12(19,20)21/h1-2H
InChIKeyDMELLNRLMKATSC-UHFFFAOYSA-N
XLogP5.27
TPSA82.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.13
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate
CID 126506240
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 126506499
ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate
CID 126507950
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
CID 16727054
[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid
CID 58003841
5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
CID 11607745
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine
CID 150758946
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 18929427
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine
CID 18914399
2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341832
2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
CID 2781606
diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium
CID 6977612

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (CID 126506899) is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is N#CC1(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=NC(F)=C1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The InChIKey is DMELLNRLMKATSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Cl2F7N3O2S/c13-5-1-4(11(16,17)18)2-6(14)7(5)10(3-22)8(9(15)23-24-10)27(25,26)12(19,20)21/h1-2H.
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile has a molecular weight of 456.13 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 126506899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).