4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile

C17H12N4O2 — CID 135129723

IUPAC4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile
SMILESCC(=O)c1ccc(-n2[nH]cc(-c3ccc(C#N)cc3)c2=O)nc1
InChIInChI=1S/C17H12N4O2/c1-11(22)14-6-7-16(19-9-14)21-17(23)15(10-20-21)13-4-2-12(8-18)3-5-13/h2-7,9-10,20H,1H3
InChIKeyZREJEMIQCFGRAC-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.30
Rot. Bonds3

About 4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile

4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile (PubChem CID 135129723) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile
PubChem CID135129723
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile
SMILESCC(=O)c1ccc(-n2[nH]cc(-c3ccc(C#N)cc3)c2=O)nc1
InChIInChI=1S/C17H12N4O2/c1-11(22)14-6-7-16(19-9-14)21-17(23)15(10-20-21)13-4-2-12(8-18)3-5-13/h2-7,9-10,20H,1H3
InChIKeyZREJEMIQCFGRAC-UHFFFAOYSA-N
XLogP2.30
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile (CID 135129723) is 4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile is CC(=O)c1ccc(-n2[nH]cc(-c3ccc(C#N)cc3)c2=O)nc1.
What is the InChIKey of 4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The InChIKey is ZREJEMIQCFGRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c1-11(22)14-6-7-16(19-9-14)21-17(23)15(10-20-21)13-4-2-12(8-18)3-5-13/h2-7,9-10,20H,1H3.
What are the key properties of 4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile?
4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile has a molecular weight of 304.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-acetyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 135129723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).