2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid

C11H14ClN3O2 — CID 91579953

IUPAC2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
SMILESCN1CCN(c2cc(C(=O)O)ccn2)CC1Cl
InChIInChI=1S/C11H14ClN3O2/c1-14-4-5-15(7-9(14)12)10-6-8(11(16)17)2-3-13-10/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
InChIKeyAAZGGSMNCZJLPY-UHFFFAOYSA-N
MW255.71 g/mol
LogP1.10
Rot. Bonds2

About 2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid

2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid (PubChem CID 91579953) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.71 g/mol. Its IUPAC name is 2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
PubChem CID91579953
Molecular FormulaC11H14ClN3O2
Molecular Weight255.71 g/mol
Exact Mass255.08
IUPAC Name2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
SMILESCN1CCN(c2cc(C(=O)O)ccn2)CC1Cl
InChIInChI=1S/C11H14ClN3O2/c1-14-4-5-15(7-9(14)12)10-6-8(11(16)17)2-3-13-10/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
InChIKeyAAZGGSMNCZJLPY-UHFFFAOYSA-N
XLogP1.10
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 6484238
2-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-4-carboxylic acid
CID 83832434
methyl 2-(3,4-dimethylpiperazin-1-yl)pyridine-4-carboxylate
CID 114075028
2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyridine-4-carboxylic acid
CID 56874712
2-(4-cyclopentylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 62369629
2-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carboxylic acid
CID 43133367
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid
CID 81115228
2-(4-methylpiperazin-1-yl)-N-pyrrolidin-3-ylpyridine-4-carboxamide
CID 119453711
N-(4-aminocyclohexyl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 119478490
(3-methylpiperidin-1-yl)-[2-(3-methylpiperidin-1-yl)-4-pyridinyl]methanone
CID 109175718
2-(4-methylpiperazin-1-yl)-N-piperidin-3-ylpyridine-4-carboxamide
CID 119428584

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid (CID 91579953) is 2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid is CN1CCN(c2cc(C(=O)O)ccn2)CC1Cl.
What is the InChIKey of 2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid?
The InChIKey is AAZGGSMNCZJLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-14-4-5-15(7-9(14)12)10-6-8(11(16)17)2-3-13-10/h2-3,6,9H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid?
2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid has a molecular weight of 255.71 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylpiperazin-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 91579953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).