5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid

C17H17ClN4O3 — CID 54581187

IUPAC5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C17H17ClN4O3/c18-14-10-12(16(23)24)11-19-15(14)21-6-8-22(9-7-21)17(25)20-13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H,20,25)(H,23,24)
InChIKeyRWHIOKKBFATIMJ-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.79
Rot. Bonds3

About 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 54581187) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID54581187
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C17H17ClN4O3/c18-14-10-12(16(23)24)11-19-15(14)21-6-8-22(9-7-21)17(25)20-13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H,20,25)(H,23,24)
InChIKeyRWHIOKKBFATIMJ-UHFFFAOYSA-N
XLogP2.79
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 54581187) is 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is RWHIOKKBFATIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c18-14-10-12(16(23)24)11-19-15(14)21-6-8-22(9-7-21)17(25)20-13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H,20,25)(H,23,24).
What are the key properties of 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 360.80 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 54581187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).