2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile

C13H7Cl2N5 — CID 168544055

IUPAC2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(-n2cc(Cl)cn2)c(Cl)c1
InChIInChI=1S/C13H7Cl2N5/c14-10-7-19-20(8-10)13-2-1-11(3-12(13)15)18-6-9(4-16)5-17/h1-3,6-8,18H
InChIKeyLRDGSMCDMZPEHS-UHFFFAOYSA-N
MW304.14 g/mol
LogP3.52
Rot. Bonds3

About 2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile

2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile (PubChem CID 168544055) has the molecular formula C13H7Cl2N5 and a molecular weight of 304.14 g/mol. Its IUPAC name is 2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile
PubChem CID168544055
Molecular FormulaC13H7Cl2N5
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(-n2cc(Cl)cn2)c(Cl)c1
InChIInChI=1S/C13H7Cl2N5/c14-10-7-19-20(8-10)13-2-1-11(3-12(13)15)18-6-9(4-16)5-17/h1-3,6-8,18H
InChIKeyLRDGSMCDMZPEHS-UHFFFAOYSA-N
XLogP3.52
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
CID 168542544
2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
CID 168544054
2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile
CID 168541636
2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile
CID 168544670
2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
CID 168541201
2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168543218
2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
CID 168542831
3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345386
N-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169372186
1-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]ethanol
CID 62912532
2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid
CID 57320063
2-chloro-6-(4-chloropyrazol-1-yl)aniline
CID 84691684

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile (CID 168544055) is 2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(-n2cc(Cl)cn2)c(Cl)c1.
What is the InChIKey of 2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile?
The InChIKey is LRDGSMCDMZPEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N5/c14-10-7-19-20(8-10)13-2-1-11(3-12(13)15)18-6-9(4-16)5-17/h1-3,6-8,18H.
What are the key properties of 2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile?
2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile has a molecular weight of 304.14 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).