5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid

C12H16ClN3O3 — CID 43592266

IUPAC5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CCO)CC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O3/c13-10-7-9(12(18)19)8-14-11(10)16-3-1-15(2-4-16)5-6-17/h7-8,17H,1-6H2,(H,18,19)
InChIKeyDQKKDPJCUVJZBE-UHFFFAOYSA-N
MW285.73 g/mol
LogP0.55
Rot. Bonds4

About 5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 43592266) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID43592266
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CCO)CC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O3/c13-10-7-9(12(18)19)8-14-11(10)16-3-1-15(2-4-16)5-6-17/h7-8,17H,1-6H2,(H,18,19)
InChIKeyDQKKDPJCUVJZBE-UHFFFAOYSA-N
XLogP0.55
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 43592266) is 5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cnc(N2CCN(CCO)CC2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is DQKKDPJCUVJZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c13-10-7-9(12(18)19)8-14-11(10)16-3-1-15(2-4-16)5-6-17/h7-8,17H,1-6H2,(H,18,19).
What are the key properties of 5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 43592266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).