3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile

C23H14N4S — CID 2235228

IUPAC3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1cccc(C#N)c1
InChIInChI=1S/C23H14N4S/c24-14-17-6-4-7-18(12-17)19(15-25)13-20-16-27(21-8-2-1-3-9-21)26-23(20)22-10-5-11-28-22/h1-13,16H/b19-13+
InChIKeyHSQNSRBETHLJOT-CPNJWEJPSA-N
MW378.46 g/mol
LogP5.54
Rot. Bonds4

About 3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile

3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile (PubChem CID 2235228) has the molecular formula C23H14N4S and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile
PubChem CID2235228
Molecular FormulaC23H14N4S
Molecular Weight378.46 g/mol
Exact Mass378.09
IUPAC Name3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1cccc(C#N)c1
InChIInChI=1S/C23H14N4S/c24-14-17-6-4-7-18(12-17)19(15-25)13-20-16-27(21-8-2-1-3-9-21)26-23(20)22-10-5-11-28-22/h1-13,16H/b19-13+
InChIKeyHSQNSRBETHLJOT-CPNJWEJPSA-N
XLogP5.54
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile?
The IUPAC name of 3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile (CID 2235228) is 3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile?
The canonical SMILES for 3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile?
The InChIKey is HSQNSRBETHLJOT-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H14N4S/c24-14-17-6-4-7-18(12-17)19(15-25)13-20-16-27(21-8-2-1-3-9-21)26-23(20)22-10-5-11-28-22/h1-13,16H/b19-13+.
What are the key properties of 3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile?
3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile has a molecular weight of 378.46 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-cyano-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]benzonitrile is sourced from PubChem (CID 2235228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).