4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile

C20H14N6 — CID 139137259

IUPAC4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1
InChIInChI=1S/C20H14N6/c21-15-17-6-3-16(4-7-17)5-8-18-13-19(25-11-1-9-22-25)24-20(14-18)26-12-2-10-23-26/h1-14H/b8-5+
InChIKeyJLTZPAPPSVLJNE-VMPITWQZSA-N
MW338.37 g/mol
LogP3.50
Rot. Bonds4

About 4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile

4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile (PubChem CID 139137259) has the molecular formula C20H14N6 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile
PubChem CID139137259
Molecular FormulaC20H14N6
Molecular Weight338.37 g/mol
Exact Mass338.13
IUPAC Name4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1
InChIInChI=1S/C20H14N6/c21-15-17-6-3-16(4-7-17)5-8-18-13-19(25-11-1-9-22-25)24-20(14-18)26-12-2-10-23-26/h1-14H/b8-5+
InChIKeyJLTZPAPPSVLJNE-VMPITWQZSA-N
XLogP3.50
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile (CID 139137259) is 4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile is N#Cc1ccc(/C=C/c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.
What is the InChIKey of 4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile?
The InChIKey is JLTZPAPPSVLJNE-VMPITWQZSA-N. The full InChI is InChI=1S/C20H14N6/c21-15-17-6-3-16(4-7-17)5-8-18-13-19(25-11-1-9-22-25)24-20(14-18)26-12-2-10-23-26/h1-14H/b8-5+.
What are the key properties of 4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile?
4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile has a molecular weight of 338.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile is sourced from PubChem (CID 139137259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).