2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid

C18H16N4O3 — CID 110397171

IUPAC2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESN#Cc1cccc(C(=O)N2CCN(c3ncccc3C(=O)O)CC2)c1
InChIInChI=1S/C18H16N4O3/c19-12-13-3-1-4-14(11-13)17(23)22-9-7-21(8-10-22)16-15(18(24)25)5-2-6-20-16/h1-6,11H,7-10H2,(H,24,25)
InChIKeyAZHRKNJTXCIQDR-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.61
Rot. Bonds3

About 2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid

2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 110397171) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID110397171
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESN#Cc1cccc(C(=O)N2CCN(c3ncccc3C(=O)O)CC2)c1
InChIInChI=1S/C18H16N4O3/c19-12-13-3-1-4-14(11-13)17(23)22-9-7-21(8-10-22)16-15(18(24)25)5-2-6-20-16/h1-6,11H,7-10H2,(H,24,25)
InChIKeyAZHRKNJTXCIQDR-UHFFFAOYSA-N
XLogP1.61
TPSA97.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
2-[4-(3-cyanobenzoyl)piperazin-1-yl]benzamide
CID 57002427
3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122342900
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
phenyl-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 78806153
3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
CID 9254489
3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122349108
3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile
CID 121020949
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
2-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397164

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 110397171) is 2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid is N#Cc1cccc(C(=O)N2CCN(c3ncccc3C(=O)O)CC2)c1.
What is the InChIKey of 2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is AZHRKNJTXCIQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c19-12-13-3-1-4-14(11-13)17(23)22-9-7-21(8-10-22)16-15(18(24)25)5-2-6-20-16/h1-6,11H,7-10H2,(H,24,25).
What are the key properties of 2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110397171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).