1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile

C19H14BrN3O2 — CID 45029473

IUPAC1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile
SMILESCC(=O)n1c(-c2ccc(Br)cc2)cc(-c2cccn2C)c(C#N)c1=O
InChIInChI=1S/C19H14BrN3O2/c1-12(24)23-18(13-5-7-14(20)8-6-13)10-15(16(11-21)19(23)25)17-4-3-9-22(17)2/h3-10H,1-2H3
InChIKeyNUYFXACQCAUNCX-UHFFFAOYSA-N
MW396.24 g/mol
LogP3.82
Rot. Bonds2

About 1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile

1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 45029473) has the molecular formula C19H14BrN3O2 and a molecular weight of 396.24 g/mol. Its IUPAC name is 1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile
PubChem CID45029473
Molecular FormulaC19H14BrN3O2
Molecular Weight396.24 g/mol
Exact Mass395.03
IUPAC Name1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile
SMILESCC(=O)n1c(-c2ccc(Br)cc2)cc(-c2cccn2C)c(C#N)c1=O
InChIInChI=1S/C19H14BrN3O2/c1-12(24)23-18(13-5-7-14(20)8-6-13)10-15(16(11-21)19(23)25)17-4-3-9-22(17)2/h3-10H,1-2H3
InChIKeyNUYFXACQCAUNCX-UHFFFAOYSA-N
XLogP3.82
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile (CID 45029473) is 1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile is CC(=O)n1c(-c2ccc(Br)cc2)cc(-c2cccn2C)c(C#N)c1=O.
What is the InChIKey of 1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile?
The InChIKey is NUYFXACQCAUNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O2/c1-12(24)23-18(13-5-7-14(20)8-6-13)10-15(16(11-21)19(23)25)17-4-3-9-22(17)2/h3-10H,1-2H3.
What are the key properties of 1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile?
1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 396.24 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 45029473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).