5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile

C17H8Cl2F4N4S — CID 66552450

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1Sc1ccc(F)cc1
InChIInChI=1S/C17H8Cl2F4N4S/c18-11-5-8(17(21,22)23)6-12(19)14(11)27-16(25)15(13(7-24)26-27)28-10-3-1-9(20)2-4-10/h1-6H,25H2
InChIKeyYZBQHAZBYPMEDO-UHFFFAOYSA-N
MW447.24 g/mol
LogP5.94
Rot. Bonds3

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile (PubChem CID 66552450) has the molecular formula C17H8Cl2F4N4S and a molecular weight of 447.24 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile
PubChem CID66552450
Molecular FormulaC17H8Cl2F4N4S
Molecular Weight447.24 g/mol
Exact Mass445.98
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1Sc1ccc(F)cc1
InChIInChI=1S/C17H8Cl2F4N4S/c18-11-5-8(17(21,22)23)6-12(19)14(11)27-16(25)15(13(7-24)26-27)28-10-3-1-9(20)2-4-10/h1-6H,25H2
InChIKeyYZBQHAZBYPMEDO-UHFFFAOYSA-N
XLogP5.94
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.24
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552982
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile
CID 122210713
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005413
5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005349
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazole-3-carbonitrile
CID 140523192
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
CID 19356482
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
CID 11430316
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile (CID 66552450) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1Sc1ccc(F)cc1.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile?
The InChIKey is YZBQHAZBYPMEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F4N4S/c18-11-5-8(17(21,22)23)6-12(19)14(11)27-16(25)15(13(7-24)26-27)28-10-3-1-9(20)2-4-10/h1-6H,25H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile has a molecular weight of 447.24 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile is sourced from PubChem (CID 66552450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).