ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate

C12H17N3O3 — CID 91654996

IUPACethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cn[nH]c(=O)c2)C1
InChIInChI=1S/C12H17N3O3/c1-2-18-12(17)9-4-3-5-15(8-9)10-6-11(16)14-13-7-10/h6-7,9H,2-5,8H2,1H3,(H,14,16)
InChIKeyPNYQCHLIXNXNGS-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.55
Rot. Bonds3

About ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate

ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate (PubChem CID 91654996) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate
PubChem CID91654996
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cn[nH]c(=O)c2)C1
InChIInChI=1S/C12H17N3O3/c1-2-18-12(17)9-4-3-5-15(8-9)10-6-11(16)14-13-7-10/h6-7,9H,2-5,8H2,1H3,(H,14,16)
InChIKeyPNYQCHLIXNXNGS-UHFFFAOYSA-N
XLogP0.55
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-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 1-[(3R)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 95115378
ethyl 4-[1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 53203769
ethyl (3S)-1-(5-ethyl-3-pyridinyl)piperidine-3-carboxylate
CID 169213809
ethyl 1-(6-amino-5-methyl-3-pyridinyl)piperidine-3-carboxylate
CID 83970370
N-(2-methoxyethyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 53203819
(3R)-N-(2-methoxyethyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115370
(3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115303
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one
CID 95115310
ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate
CID 110453041
(3S)-N-(2-methoxy-5-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115313
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate (CID 91654996) is ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2cn[nH]c(=O)c2)C1.
What is the InChIKey of ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate?
The InChIKey is PNYQCHLIXNXNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-18-12(17)9-4-3-5-15(8-9)10-6-11(16)14-13-7-10/h6-7,9H,2-5,8H2,1H3,(H,14,16).
What are the key properties of ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate?
ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 91654996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).