4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile

C13H4Cl2F7N3OS — CID 87443892

IUPAC4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(F)cc(C(F)(F)F)cc2Cl)c(CF)c1S(=O)C(F)(F)Cl
InChIInChI=1S/C13H4Cl2F7N3OS/c14-6-1-5(12(18,19)20)2-7(17)10(6)25-9(3-16)11(8(4-23)24-25)27(26)13(15,21)22/h1-2H,3H2
InChIKeyJEPDVECFJMGIJK-UHFFFAOYSA-N
MW454.15 g/mol
LogP4.92
Rot. Bonds4

About 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile

4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile (PubChem CID 87443892) has the molecular formula C13H4Cl2F7N3OS and a molecular weight of 454.15 g/mol. Its IUPAC name is 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile
PubChem CID87443892
Molecular FormulaC13H4Cl2F7N3OS
Molecular Weight454.15 g/mol
Exact Mass452.93
IUPAC Name4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(F)cc(C(F)(F)F)cc2Cl)c(CF)c1S(=O)C(F)(F)Cl
InChIInChI=1S/C13H4Cl2F7N3OS/c14-6-1-5(12(18,19)20)2-7(17)10(6)25-9(3-16)11(8(4-23)24-25)27(26)13(15,21)22/h1-2H,3H2
InChIKeyJEPDVECFJMGIJK-UHFFFAOYSA-N
XLogP4.92
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.15
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile
CID 87443952
1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile
CID 87443765
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
CID 11542523
5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005440
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile
CID 46910431
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 118070164
1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005347
methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate
CID 59385336
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(2-methylsulfanylethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005444
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005413
1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole
CID 141380449

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile?
The IUPAC name of 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile (CID 87443892) is 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(F)cc(C(F)(F)F)cc2Cl)c(CF)c1S(=O)C(F)(F)Cl.
What is the InChIKey of 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile?
The InChIKey is JEPDVECFJMGIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl2F7N3OS/c14-6-1-5(12(18,19)20)2-7(17)10(6)25-9(3-16)11(8(4-23)24-25)27(26)13(15,21)22/h1-2H,3H2.
What are the key properties of 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile?
4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile has a molecular weight of 454.15 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 87443892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).