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

C17H8Cl2F3N5O2S — CID 66552982

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H8Cl2F3N5O2S/c18-11-5-8(17(20,21)22)6-12(19)14(11)26-16(24)15(13(7-23)25-26)30-10-3-1-9(2-4-10)27(28)29/h1-6H,24H2
InChIKeyNZKJBPSNQOPRRA-UHFFFAOYSA-N
MW474.25 g/mol
LogP5.71
Rot. Bonds4

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile (PubChem CID 66552982) has the molecular formula C17H8Cl2F3N5O2S and a molecular weight of 474.25 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile
PubChem CID66552982
Molecular FormulaC17H8Cl2F3N5O2S
Molecular Weight474.25 g/mol
Exact Mass472.97
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H8Cl2F3N5O2S/c18-11-5-8(17(20,21)22)6-12(19)14(11)26-16(24)15(13(7-23)25-26)30-10-3-1-9(2-4-10)27(28)29/h1-6H,24H2
InChIKeyNZKJBPSNQOPRRA-UHFFFAOYSA-N
XLogP5.71
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.25
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552450
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile
CID 122210713
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
CID 68515521
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide
CID 68514560
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005413
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile (CID 66552982) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile?
The InChIKey is NZKJBPSNQOPRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F3N5O2S/c18-11-5-8(17(20,21)22)6-12(19)14(11)26-16(24)15(13(7-23)25-26)30-10-3-1-9(2-4-10)27(28)29/h1-6H,24H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile has a molecular weight of 474.25 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile is sourced from PubChem (CID 66552982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).