2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile

C17H17N4O+ — CID 6930353

IUPAC2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile
SMILESN#Cc1ccc[nH+]c1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C17H16N4O/c18-13-15-7-4-8-19-16(15)20-9-11-21(12-10-20)17(22)14-5-2-1-3-6-14/h1-8H,9-12H2/p+1
InChIKeyQEQDAOXKRVYQHM-UHFFFAOYSA-O
MW293.35 g/mol
LogP1.33
Rot. Bonds2

About 2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile

2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile (PubChem CID 6930353) has the molecular formula C17H17N4O+ and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile
PubChem CID6930353
Molecular FormulaC17H17N4O+
Molecular Weight293.35 g/mol
Exact Mass293.14
IUPAC Name2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile
SMILESN#Cc1ccc[nH+]c1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C17H16N4O/c18-13-15-7-4-8-19-16(15)20-9-11-21(12-10-20)17(22)14-5-2-1-3-6-14/h1-8H,9-12H2/p+1
InChIKeyQEQDAOXKRVYQHM-UHFFFAOYSA-O
XLogP1.33
TPSA61.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone
CID 9195312
4-(3-cyanopyridin-1-ium-2-yl)-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 7189487
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
(4-aminopiperazin-1-yl)-phenylmethanone
CID 12554633
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile
CID 141336856
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
6-(4-benzoylpiperazin-1-yl)-2,4-dimethylpyridine-3-carbonitrile
CID 162637403
2-(4-benzoylpiperazin-1-yl)-N-(2-cyanophenyl)propanamide
CID 46801865
3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
CID 9254489
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile (CID 6930353) is 2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile is N#Cc1ccc[nH+]c1N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile?
The InChIKey is QEQDAOXKRVYQHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N4O/c18-13-15-7-4-8-19-16(15)20-9-11-21(12-10-20)17(22)14-5-2-1-3-6-14/h1-8H,9-12H2/p+1.
What are the key properties of 2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile?
2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile has a molecular weight of 293.35 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 6930353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).