4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile

C20H17N3O3 — CID 108630365

IUPAC4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile
SMILESCC(C)C(=O)C1=C(O)C(=O)N(c2ccc(C#N)cc2)C1c1cccnc1
InChIInChI=1S/C20H17N3O3/c1-12(2)18(24)16-17(14-4-3-9-22-11-14)23(20(26)19(16)25)15-7-5-13(10-21)6-8-15/h3-9,11-12,17,25H,1-2H3
InChIKeyHMNXYLDBWQDBQO-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.08
Rot. Bonds4

About 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile

4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile (PubChem CID 108630365) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile
PubChem CID108630365
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile
SMILESCC(C)C(=O)C1=C(O)C(=O)N(c2ccc(C#N)cc2)C1c1cccnc1
InChIInChI=1S/C20H17N3O3/c1-12(2)18(24)16-17(14-4-3-9-22-11-14)23(20(26)19(16)25)15-7-5-13(10-21)6-8-15/h3-9,11-12,17,25H,1-2H3
InChIKeyHMNXYLDBWQDBQO-UHFFFAOYSA-N
XLogP3.08
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3-(2-methylpropanoyl)-1-(4-propan-2-ylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591029
1-(3-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629930
4-hydroxy-1-(2-hydroxyphenyl)-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629325
propan-2-yl 3-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
CID 108673244
1-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108628981
1-(2,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629585
1-(4-chloro-2-methylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591898
1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108592854
2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride
CID 90485357
4-hydroxy-3-(2-methylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631693
1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629068
4-hydroxy-3-(2-methylpropanoyl)-1-phenyl-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108626200

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile (CID 108630365) is 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile is CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(C#N)cc2)C1c1cccnc1.
What is the InChIKey of 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile?
The InChIKey is HMNXYLDBWQDBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-12(2)18(24)16-17(14-4-3-9-22-11-14)23(20(26)19(16)25)15-7-5-13(10-21)6-8-15/h3-9,11-12,17,25H,1-2H3.
What are the key properties of 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile?
4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile has a molecular weight of 347.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 108630365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).