4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C17H16ClN3O — CID 168584570

IUPAC4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(N3CCCC3)cc2Cl)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H16ClN3O/c1-11-8-14(15(10-19)17(22)20-11)13-5-4-12(9-16(13)18)21-6-2-3-7-21/h4-5,8-9H,2-3,6-7H2,1H3,(H,20,22)
InChIKeyNTMPSFFUTKVXDP-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.48
Rot. Bonds2

About 4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168584570) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168584570
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(N3CCCC3)cc2Cl)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H16ClN3O/c1-11-8-14(15(10-19)17(22)20-11)13-5-4-12(9-16(13)18)21-6-2-3-7-21/h4-5,8-9H,2-3,6-7H2,1H3,(H,20,22)
InChIKeyNTMPSFFUTKVXDP-UHFFFAOYSA-N
XLogP3.48
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chloro-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586093
6-methyl-2-oxo-4-(2-piperidin-1-ylphenyl)-1H-pyridine-3-carbonitrile
CID 168585718
6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168586124
4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585621
4-(3-chloro-2-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584512
6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile
CID 168586700
4-(2-chloro-5-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587175
4-(5-chloro-2-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584801
4-[2-(4-hydroxypiperidin-1-yl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585248
4-(2-bromo-5-chlorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584524
6-methyl-4-[2-(4-methylphenyl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168584676
4-(4-bromo-3-chlorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587197

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168584570) is 4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccc(N3CCCC3)cc2Cl)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is NTMPSFFUTKVXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-11-8-14(15(10-19)17(22)20-11)13-5-4-12(9-16(13)18)21-6-2-3-7-21/h4-5,8-9H,2-3,6-7H2,1H3,(H,20,22).
What are the key properties of 4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 313.79 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168584570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).