ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate

C16H21N3O6 — CID 3867735

IUPACethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCCN1C(=O)c1ccc(OC)nc1OC
InChIInChI=1S/C16H21N3O6/c1-4-25-14(21)10-13(20)18-8-5-9-19(18)16(22)11-6-7-12(23-2)17-15(11)24-3/h6-7H,4-5,8-10H2,1-3H3
InChIKeyNPMUIOFLTKDTHZ-UHFFFAOYSA-N
MW351.36 g/mol
LogP0.64
Rot. Bonds6

About ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate

ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate (PubChem CID 3867735) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate
PubChem CID3867735
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Nameethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCCN1C(=O)c1ccc(OC)nc1OC
InChIInChI=1S/C16H21N3O6/c1-4-25-14(21)10-13(20)18-8-5-9-19(18)16(22)11-6-7-12(23-2)17-15(11)24-3/h6-7H,4-5,8-10H2,1-3H3
InChIKeyNPMUIOFLTKDTHZ-UHFFFAOYSA-N
XLogP0.64
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propyl 2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidine-1-carboxylate
CID 3845774
2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide
CID 3850000
1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 5015263
(2,6-dimethoxy-3-pyridinyl)-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone
CID 3727600
(2,6-dimethoxy-3-pyridinyl)-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 4670046
1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 3755477
ethyl 3-(2,6-dimethoxy-3-pyridinyl)-3-ethoxyprop-2-enoate
CID 86684677
ethyl 3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate
CID 3862494
2-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-6-methyl-N-(2-propoxyethyl)pyridine-3-carboxamide
CID 3864511
(2,6-dimethoxy-3-pyridinyl)-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192131
ethyl (Z)-3-(2,6-dimethoxy-3-pyridinyl)-3-(2-hydroxyethylamino)prop-2-enoate
CID 86684678
(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99991440

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate (CID 3867735) is ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)N1CCCN1C(=O)c1ccc(OC)nc1OC.
What is the InChIKey of ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate?
The InChIKey is NPMUIOFLTKDTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-4-25-14(21)10-13(20)18-8-5-9-19(18)16(22)11-6-7-12(23-2)17-15(11)24-3/h6-7H,4-5,8-10H2,1-3H3.
What are the key properties of ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate?
ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate has a molecular weight of 351.36 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 3867735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).