5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile

C16H6Cl2F6N4OS — CID 22120897

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccoc1SC(F)(F)F
InChIInChI=1S/C16H6Cl2F6N4OS/c17-8-3-6(15(19,20)21)4-9(18)12(8)28-13(26)11(10(5-25)27-28)7-1-2-29-14(7)30-16(22,23)24/h1-4H,26H2
InChIKeyPXZCULODKYCJHP-UHFFFAOYSA-N
MW487.21 g/mol
LogP6.52
Rot. Bonds3

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile (PubChem CID 22120897) has the molecular formula C16H6Cl2F6N4OS and a molecular weight of 487.21 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile
PubChem CID22120897
Molecular FormulaC16H6Cl2F6N4OS
Molecular Weight487.21 g/mol
Exact Mass485.95
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccoc1SC(F)(F)F
InChIInChI=1S/C16H6Cl2F6N4OS/c17-8-3-6(15(19,20)21)4-9(18)12(8)28-13(26)11(10(5-25)27-28)7-1-2-29-14(7)30-16(22,23)24/h1-4H,26H2
InChIKeyPXZCULODKYCJHP-UHFFFAOYSA-N
XLogP6.52
TPSA80.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.21
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(2-furyl)methyleneamino]-1H-pyrazole-3-carbonitrile
CID 139068339
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(2-furanyl)pyrazole
CID 9821578
5-Amino-4-(2-bromofuran-3-yl)-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
CID 9890693
5-Amino-3-cyano-4-(2,5-dichlorofuran-3-yl)-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
CID 9955672
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(5-trifluoromethylfuran-2-yl)pyrazole
CID 22120898
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(2-trifluoromethylfuran-3-yl)pyrazole
CID 22120901
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(3-furanyl)pyrazole
CID 22120906
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile
CID 22120910
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-yl]pyrazole-3-carbonitrile
CID 22120911
5-Amino-4-(2-chlorofuran-3-yl)-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
CID 22120915
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;furan
CID 146355956
5-Amino-3-cyano-1-(2,6-dichloro-4-methylphenyl)-4-(2-furanyl)pyrazole
CID 22120889

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile (CID 22120897) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccoc1SC(F)(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile?
The InChIKey is PXZCULODKYCJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Cl2F6N4OS/c17-8-3-6(15(19,20)21)4-9(18)12(8)28-13(26)11(10(5-25)27-28)7-1-2-29-14(7)30-16(22,23)24/h1-4H,26H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile has a molecular weight of 487.21 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile is sourced from PubChem (CID 22120897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).