2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid

C18H16N4O3 — CID 2812107

IUPAC2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
SMILESN#Cc1cccnc1N1CCN(C(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C18H16N4O3/c19-12-13-4-3-7-20-16(13)21-8-10-22(11-9-21)17(23)14-5-1-2-6-15(14)18(24)25/h1-7H,8-11H2,(H,24,25)
InChIKeyFEXOOSZGFMFEFN-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.61
Rot. Bonds3

About 2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid

2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 2812107) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
PubChem CID2812107
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
SMILESN#Cc1cccnc1N1CCN(C(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C18H16N4O3/c19-12-13-4-3-7-20-16(13)21-8-10-22(11-9-21)17(23)14-5-1-2-6-15(14)18(24)25/h1-7H,8-11H2,(H,24,25)
InChIKeyFEXOOSZGFMFEFN-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-(2-pyrazol-1-ylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78889228
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 60575536
2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
CID 133328453
2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78852290
2-[4-(anthracene-9-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 11741241
2-[4-(1-methyl-5-phenylpyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 77085610
phenyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 51278531
2-[4-(furan-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812129
2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55759471
2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397171
2-[4-[2-(2-chlorophenyl)quinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 99164423
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid (CID 2812107) is 2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid is N#Cc1cccnc1N1CCN(C(=O)c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is FEXOOSZGFMFEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c19-12-13-4-3-7-20-16(13)21-8-10-22(11-9-21)17(23)14-5-1-2-6-15(14)18(24)25/h1-7H,8-11H2,(H,24,25).
What are the key properties of 2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid?
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic 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-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2812107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).