3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile

C20H14N4O — CID 129052151

IUPAC3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(-c3ccc4cn[nH]c4c3)ccc2=O)c1
InChIInChI=1S/C20H14N4O/c21-10-14-2-1-3-15(8-14)12-24-13-18(6-7-20(24)25)16-4-5-17-11-22-23-19(17)9-16/h1-9,11,13H,12H2,(H,22,23)
InChIKeyQDQCVEGGRPBSHK-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.31
Rot. Bonds3

About 3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile

3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile (PubChem CID 129052151) has the molecular formula C20H14N4O and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile
PubChem CID129052151
Molecular FormulaC20H14N4O
Molecular Weight326.36 g/mol
Exact Mass326.12
IUPAC Name3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(-c3ccc4cn[nH]c4c3)ccc2=O)c1
InChIInChI=1S/C20H14N4O/c21-10-14-2-1-3-15(8-14)12-24-13-18(6-7-20(24)25)16-4-5-17-11-22-23-19(17)9-16/h1-9,11,13H,12H2,(H,22,23)
InChIKeyQDQCVEGGRPBSHK-UHFFFAOYSA-N
XLogP3.31
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile?
The IUPAC name of 3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile (CID 129052151) is 3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile is N#Cc1cccc(Cn2cc(-c3ccc4cn[nH]c4c3)ccc2=O)c1.
What is the InChIKey of 3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile?
The InChIKey is QDQCVEGGRPBSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O/c21-10-14-2-1-3-15(8-14)12-24-13-18(6-7-20(24)25)16-4-5-17-11-22-23-19(17)9-16/h1-9,11,13H,12H2,(H,22,23).
What are the key properties of 3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile?
3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile has a molecular weight of 326.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 129052151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).