ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate

C19H27N3O4 — CID 67581829

IUPACethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate
SMILESCCCC(=O)C(C(=O)OCC)N1C(CCC)CC(=O)N1c1ccccn1
InChIInChI=1S/C19H27N3O4/c1-4-9-14-13-17(24)22(16-11-7-8-12-20-16)21(14)18(15(23)10-5-2)19(25)26-6-3/h7-8,11-12,14,18H,4-6,9-10,13H2,1-3H3
InChIKeyJHGLIMOXUDGLEW-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.50
Rot. Bonds9

About ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate

ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate (PubChem CID 67581829) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate
PubChem CID67581829
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nameethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate
SMILESCCCC(=O)C(C(=O)OCC)N1C(CCC)CC(=O)N1c1ccccn1
InChIInChI=1S/C19H27N3O4/c1-4-9-14-13-17(24)22(16-11-7-8-12-20-16)21(14)18(15(23)10-5-2)19(25)26-6-3/h7-8,11-12,14,18H,4-6,9-10,13H2,1-3H3
InChIKeyJHGLIMOXUDGLEW-UHFFFAOYSA-N
XLogP2.50
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate
CID 67582959
ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one
CID 67581827
diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate
CID 71724406
ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate
CID 22280353
ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate
CID 82994996
ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate
CID 57177194
ethyl N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbamate
CID 112994654
ethyl 4-[methyl(pyridin-2-yl)amino]cyclohexane-1-carboxylate
CID 115149187
ethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate
CID 11197029
ethyl (2R)-2-amino-3-pyridin-2-ylpropanoate
CID 57496737
ethyl (NZ)-N-pyridin-2-yliminocarbamate
CID 10773684
ethyl pyridine-2-carboxylate
CID 17307

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate?
The IUPAC name of ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate (CID 67581829) is ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate.
What is the SMILES notation for ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate?
The canonical SMILES for ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate is CCCC(=O)C(C(=O)OCC)N1C(CCC)CC(=O)N1c1ccccn1.
What is the InChIKey of ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate?
The InChIKey is JHGLIMOXUDGLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-4-9-14-13-17(24)22(16-11-7-8-12-20-16)21(14)18(15(23)10-5-2)19(25)26-6-3/h7-8,11-12,14,18H,4-6,9-10,13H2,1-3H3.
What are the key properties of ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate?
ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate has a molecular weight of 361.44 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate is sourced from PubChem (CID 67581829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).