3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile

C19H14N4 — CID 11185605

IUPAC3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile
SMILESCc1ccnc(-n2cc(C#Cc3cccc(C#N)c3)nc2C)c1
InChIInChI=1S/C19H14N4/c1-14-8-9-21-19(10-14)23-13-18(22-15(23)2)7-6-16-4-3-5-17(11-16)12-20/h3-5,8-11,13H,1-2H3
InChIKeyXXWKPVQYVGZNHO-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.16
Rot. Bonds1

About 3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile

3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile (PubChem CID 11185605) has the molecular formula C19H14N4 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile
PubChem CID11185605
Molecular FormulaC19H14N4
Molecular Weight298.35 g/mol
Exact Mass298.12
IUPAC Name3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile
SMILESCc1ccnc(-n2cc(C#Cc3cccc(C#N)c3)nc2C)c1
InChIInChI=1S/C19H14N4/c1-14-8-9-21-19(10-14)23-13-18(22-15(23)2)7-6-16-4-3-5-17(11-16)12-20/h3-5,8-11,13H,1-2H3
InChIKeyXXWKPVQYVGZNHO-UHFFFAOYSA-N
XLogP3.16
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile?
The IUPAC name of 3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile (CID 11185605) is 3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile?
The canonical SMILES for 3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile is Cc1ccnc(-n2cc(C#Cc3cccc(C#N)c3)nc2C)c1.
What is the InChIKey of 3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile?
The InChIKey is XXWKPVQYVGZNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4/c1-14-8-9-21-19(10-14)23-13-18(22-15(23)2)7-6-16-4-3-5-17(11-16)12-20/h3-5,8-11,13H,1-2H3.
What are the key properties of 3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile?
3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile has a molecular weight of 298.35 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile is sourced from PubChem (CID 11185605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).