2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid

C17H18ClN3O2 — CID 45423396

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-14-4-1-3-13(11-14)12-20-7-9-21(10-8-20)16-15(17(22)23)5-2-6-19-16/h1-6,11H,7-10,12H2,(H,22,23)
InChIKeyLUWYSIYXLZHYHW-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.76
Rot. Bonds4

About 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid

2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 45423396) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID45423396
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-14-4-1-3-13(11-14)12-20-7-9-21(10-8-20)16-15(17(22)23)5-2-6-19-16/h1-6,11H,7-10,12H2,(H,22,23)
InChIKeyLUWYSIYXLZHYHW-UHFFFAOYSA-N
XLogP2.76
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 45423396) is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is LUWYSIYXLZHYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-14-4-1-3-13(11-14)12-20-7-9-21(10-8-20)16-15(17(22)23)5-2-6-19-16/h1-6,11H,7-10,12H2,(H,22,23).
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 331.80 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 45423396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).