5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid

C18H19N3O3 — CID 83971695

IUPAC5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCN(c3ccc(C(=O)O)nc3)CC2)cc1
InChIInChI=1S/C18H19N3O3/c1-13-2-4-14(5-3-13)17(22)21-10-8-20(9-11-21)15-6-7-16(18(23)24)19-12-15/h2-7,12H,8-11H2,1H3,(H,23,24)
InChIKeyYPJSROFTJPHNGA-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.05
Rot. Bonds3

About 5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid

5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 83971695) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID83971695
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCN(c3ccc(C(=O)O)nc3)CC2)cc1
InChIInChI=1S/C18H19N3O3/c1-13-2-4-14(5-3-13)17(22)21-10-8-20(9-11-21)15-6-7-16(18(23)24)19-12-15/h2-7,12H,8-11H2,1H3,(H,23,24)
InChIKeyYPJSROFTJPHNGA-UHFFFAOYSA-N
XLogP2.05
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971599
5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 83971688
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 113080335
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
[4-(6-amino-3-pyridinyl)piperazin-1-yl]-phenylmethanone
CID 43461867
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
aziridin-1-yl-(5-methyl-2-pyridinyl)methanone
CID 126996011
[4-(6-amino-3-pyridinyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 136573282
ethyl 4-[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109187379
5-(4-hydroxypiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43414812
5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid
CID 60725146
[5-(4-phenylpiperazin-1-yl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109182571

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid (CID 83971695) is 5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid is Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)O)nc3)CC2)cc1.
What is the InChIKey of 5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is YPJSROFTJPHNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13-2-4-14(5-3-13)17(22)21-10-8-20(9-11-21)15-6-7-16(18(23)24)19-12-15/h2-7,12H,8-11H2,1H3,(H,23,24).
What are the key properties of 5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid?
5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 83971695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).