2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile

C16H10ClN5 — CID 2319268

IUPAC2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESN#CCCn1cc(C=C(C#N)C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H10ClN5/c17-15-4-2-13(3-5-15)16-14(8-12(9-19)10-20)11-22(21-16)7-1-6-18/h2-5,8,11H,1,7H2
InChIKeyVTNMQLYRWGUHCW-UHFFFAOYSA-N
MW307.74 g/mol
LogP3.55
Rot. Bonds4

About 2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile

2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 2319268) has the molecular formula C16H10ClN5 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile
PubChem CID2319268
Molecular FormulaC16H10ClN5
Molecular Weight307.74 g/mol
Exact Mass307.06
IUPAC Name2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESN#CCCn1cc(C=C(C#N)C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H10ClN5/c17-15-4-2-13(3-5-15)16-14(8-12(9-19)10-20)11-22(21-16)7-1-6-18/h2-5,8,11H,1,7H2
InChIKeyVTNMQLYRWGUHCW-UHFFFAOYSA-N
XLogP3.55
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile 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 2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile (CID 2319268) is 2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile is N#CCCn1cc(C=C(C#N)C#N)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is VTNMQLYRWGUHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN5/c17-15-4-2-13(3-5-15)16-14(8-12(9-19)10-20)11-22(21-16)7-1-6-18/h2-5,8,11H,1,7H2.
What are the key properties of 2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile?
2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 307.74 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2319268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).