5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile

C17H11ClF5N5S — CID 71735994

IUPAC5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc(S(F)(F)(F)(F)F)cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C17H11ClF5N5S/c18-12-2-1-3-13(8-12)26-17-15(9-24)16(27-28-17)25-10-11-4-6-14(7-5-11)29(19,20,21,22)23/h1-8,10H,(H2,26,27,28)/b25-10+
InChIKeyXDXUGZBRUIVHEN-KIBLKLHPSA-N
MW447.82 g/mol
LogP7.09
Rot. Bonds5

About 5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile

5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 71735994) has the molecular formula C17H11ClF5N5S and a molecular weight of 447.82 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID71735994
Molecular FormulaC17H11ClF5N5S
Molecular Weight447.82 g/mol
Exact Mass447.03
IUPAC Name5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc(S(F)(F)(F)(F)F)cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C17H11ClF5N5S/c18-12-2-1-3-13(8-12)26-17-15(9-24)16(27-28-17)25-10-11-4-6-14(7-5-11)29(19,20,21,22)23/h1-8,10H,(H2,26,27,28)/b25-10+
InChIKeyXDXUGZBRUIVHEN-KIBLKLHPSA-N
XLogP7.09
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.82
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile (CID 71735994) is 5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile is N#Cc1c(/N=C/c2ccc(S(F)(F)(F)(F)F)cc2)n[nH]c1Nc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is XDXUGZBRUIVHEN-KIBLKLHPSA-N. The full InChI is InChI=1S/C17H11ClF5N5S/c18-12-2-1-3-13(8-12)26-17-15(9-24)16(27-28-17)25-10-11-4-6-14(7-5-11)29(19,20,21,22)23/h1-8,10H,(H2,26,27,28)/b25-10+.
What are the key properties of 5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 447.82 g/mol, XLogP of 7.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 71735994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).