4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid

C14H19ClN4O4 — CID 68916173

IUPAC4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(O)CNC(=O)c1cnc(N2CCN(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C14H19ClN4O4/c1-9(20)7-17-13(21)10-6-11(15)12(16-8-10)18-2-4-19(5-3-18)14(22)23/h6,8-9,20H,2-5,7H2,1H3,(H,17,21)(H,22,23)
InChIKeyHPPXFVHVUBPXHN-UHFFFAOYSA-N
MW342.78 g/mol
LogP0.65
Rot. Bonds4

About 4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid

4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 68916173) has the molecular formula C14H19ClN4O4 and a molecular weight of 342.78 g/mol. Its IUPAC name is 4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID68916173
Molecular FormulaC14H19ClN4O4
Molecular Weight342.78 g/mol
Exact Mass342.11
IUPAC Name4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(O)CNC(=O)c1cnc(N2CCN(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C14H19ClN4O4/c1-9(20)7-17-13(21)10-6-11(15)12(16-8-10)18-2-4-19(5-3-18)14(22)23/h6,8-9,20H,2-5,7H2,1H3,(H,17,21)(H,22,23)
InChIKeyHPPXFVHVUBPXHN-UHFFFAOYSA-N
XLogP0.65
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 68916173) is 4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid is CC(O)CNC(=O)c1cnc(N2CCN(C(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is HPPXFVHVUBPXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O4/c1-9(20)7-17-13(21)10-6-11(15)12(16-8-10)18-2-4-19(5-3-18)14(22)23/h6,8-9,20H,2-5,7H2,1H3,(H,17,21)(H,22,23).
What are the key properties of 4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid?
4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 342.78 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68916173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).