2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile

C18H16N4O — CID 135355258

IUPAC2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile
SMILESCCc1cc(-c2cnn(-c3ccccc3C#N)c2)cn(C)c1=O
InChIInChI=1S/C18H16N4O/c1-3-13-8-15(11-21(2)18(13)23)16-10-20-22(12-16)17-7-5-4-6-14(17)9-19/h4-8,10-12H,3H2,1-2H3
InChIKeyUSCANRGBHLPIFS-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.67
Rot. Bonds3

About 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile

2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile (PubChem CID 135355258) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile
PubChem CID135355258
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile
SMILESCCc1cc(-c2cnn(-c3ccccc3C#N)c2)cn(C)c1=O
InChIInChI=1S/C18H16N4O/c1-3-13-8-15(11-21(2)18(13)23)16-10-20-22(12-16)17-7-5-4-6-14(17)9-19/h4-8,10-12H,3H2,1-2H3
InChIKeyUSCANRGBHLPIFS-UHFFFAOYSA-N
XLogP2.67
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile (CID 135355258) is 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile is CCc1cc(-c2cnn(-c3ccccc3C#N)c2)cn(C)c1=O.
What is the InChIKey of 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile?
The InChIKey is USCANRGBHLPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-3-13-8-15(11-21(2)18(13)23)16-10-20-22(12-16)17-7-5-4-6-14(17)9-19/h4-8,10-12H,3H2,1-2H3.
What are the key properties of 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile?
2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).