5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile

C13H3Cl2F7N4OS — CID 18691531

IUPAC5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc3c(c2Cl)C(F)(F)OC3(F)F)c(N)c1SC(F)(F)F
InChIInChI=1S/C13H3Cl2F7N4OS/c14-4-1-3-6(12(18,19)27-11(3,16)17)7(15)8(4)26-10(24)9(5(2-23)25-26)28-13(20,21)22/h1H,24H2
InChIKeyZUKWPNUAEIKNJI-UHFFFAOYSA-N
MW467.15 g/mol
LogP5.37
Rot. Bonds2

About 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile

5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile (PubChem CID 18691531) has the molecular formula C13H3Cl2F7N4OS and a molecular weight of 467.15 g/mol. Its IUPAC name is 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
PubChem CID18691531
Molecular FormulaC13H3Cl2F7N4OS
Molecular Weight467.15 g/mol
Exact Mass465.93
IUPAC Name5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc3c(c2Cl)C(F)(F)OC3(F)F)c(N)c1SC(F)(F)F
InChIInChI=1S/C13H3Cl2F7N4OS/c14-4-1-3-6(12(18,19)27-11(3,16)17)7(15)8(4)26-10(24)9(5(2-23)25-26)28-13(20,21)22/h1H,24H2
InChIKeyZUKWPNUAEIKNJI-UHFFFAOYSA-N
XLogP5.37
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.15
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Amino-1-(6-chloro-1,1,3,3-tetrafluoro-1,3-dihydroisobenzofuran-5-yl)-3-cyanopyrazole
CID 15477349
5-Amino-1-(6-chloro-1,1,3,3-tetrafluoro-1,3-dihydroisobenzofuran-5-yl)-3-cyano-4-trifluoromethylsulfenylpyrazole
CID 15477351
5-Amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-propan-2-ylsulfanylpyrazole-3-carbonitrile
CID 18691513
5-Amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-methylsulfanylpyrazole-3-carbonitrile
CID 18691514
5-Amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfanylpyrazole-3-carbonitrile
CID 18691516
5-Amino-1-(6-chloro-1,1,3,3-tetrafluoro-1,3-dihydroisobenzofuran-5-yl)-3-cyano-4-trifluoromethylsulfinylpyrazole
CID 18691517
5-Amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfonylpyrazole-3-carbonitrile
CID 18691518
5-Amino-3-cyano-1-(6-fluoro-1,1,3,3-tetrafluoro-1,3-dihydroisobenzofuran-5-yl)-4-trifluoromethylsulfenylpyrazole
CID 18691522
5-Amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
CID 18691523
5-Amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfinylpyrazole-3-carbonitrile
CID 18691527
5-Amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
CID 18691528
5-Amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
CID 18691529

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile (CID 18691531) is 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc3c(c2Cl)C(F)(F)OC3(F)F)c(N)c1SC(F)(F)F.
What is the InChIKey of 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The InChIKey is ZUKWPNUAEIKNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3Cl2F7N4OS/c14-4-1-3-6(12(18,19)27-11(3,16)17)7(15)8(4)26-10(24)9(5(2-23)25-26)28-13(20,21)22/h1H,24H2.
What are the key properties of 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile has a molecular weight of 467.15 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4,6-dichloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 18691531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).