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

C17H14N4O — CID 135355238

IUPAC2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile
SMILESCc1cc(-c2cnn(-c3ccccc3C#N)c2)cn(C)c1=O
InChIInChI=1S/C17H14N4O/c1-12-7-14(10-20(2)17(12)22)15-9-19-21(11-15)16-6-4-3-5-13(16)8-18/h3-7,9-11H,1-2H3
InChIKeyNJHAVBVIJWQSLB-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.42
Rot. Bonds2

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

2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile (PubChem CID 135355238) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile
PubChem CID135355238
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile
SMILESCc1cc(-c2cnn(-c3ccccc3C#N)c2)cn(C)c1=O
InChIInChI=1S/C17H14N4O/c1-12-7-14(10-20(2)17(12)22)15-9-19-21(11-15)16-6-4-3-5-13(16)8-18/h3-7,9-11H,1-2H3
InChIKeyNJHAVBVIJWQSLB-UHFFFAOYSA-N
XLogP2.42
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile (CID 135355238) is 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile is Cc1cc(-c2cnn(-c3ccccc3C#N)c2)cn(C)c1=O.
What is the InChIKey of 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile?
The InChIKey is NJHAVBVIJWQSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-12-7-14(10-20(2)17(12)22)15-9-19-21(11-15)16-6-4-3-5-13(16)8-18/h3-7,9-11H,1-2H3.
What are the key properties of 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile?
2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile has a molecular weight of 290.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).