ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate

C18H21N7O2 — CID 133470322

IUPACethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(c2ccc3nnc(C)n3n2)CC1
InChIInChI=1S/C18H21N7O2/c1-3-27-18(26)14-5-4-8-19-17(14)24-11-9-23(10-12-24)16-7-6-15-21-20-13(2)25(15)22-16/h4-8H,3,9-12H2,1-2H3
InChIKeyUSMZJIBEOHMZCO-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.33
Rot. Bonds4

About ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 133470322) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID133470322
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Nameethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(c2ccc3nnc(C)n3n2)CC1
InChIInChI=1S/C18H21N7O2/c1-3-27-18(26)14-5-4-8-19-17(14)24-11-9-23(10-12-24)16-7-6-15-21-20-13(2)25(15)22-16/h4-8H,3,9-12H2,1-2H3
InChIKeyUSMZJIBEOHMZCO-UHFFFAOYSA-N
XLogP1.33
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3-fluoropyrrolidin-1-yl)pyridine-3-carboxylate
CID 123284983
3-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 5308432
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 63309811
ethyl 2-(4-anilinopiperidin-1-yl)pyridine-3-carboxylate
CID 133468930
ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469644
ethyl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470034
ethyl 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 75507252
3-methyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 869579
ethyl 2-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 124617188
2-ethoxyethyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55569349
ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate (CID 133470322) is ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CCN(c2ccc3nnc(C)n3n2)CC1.
What is the InChIKey of ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is USMZJIBEOHMZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-3-27-18(26)14-5-4-8-19-17(14)24-11-9-23(10-12-24)16-7-6-15-21-20-13(2)25(15)22-16/h4-8H,3,9-12H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133470322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).