ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one

C19H27N3O4 — CID 67581827

IUPACethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one
SMILESCCCC(=O)CC(=O)OCC.CCCC1=NN(c2ccccn2)C(=O)C1
InChIInChI=1S/C11H13N3O.C8H14O3/c1-2-5-9-8-11(15)14(13-9)10-6-3-4-7-12-10;1-3-5-7(9)6-8(10)11-4-2/h3-4,6-7H,2,5,8H2,1H3;3-6H2,1-2H3
InChIKeyMVQYZQNOKROAOV-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.28
Rot. Bonds8

About ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one

ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one (PubChem CID 67581827) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one.

Molecular Properties

Compound Nameethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one
PubChem CID67581827
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nameethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one
SMILESCCCC(=O)CC(=O)OCC.CCCC1=NN(c2ccccn2)C(=O)C1
InChIInChI=1S/C11H13N3O.C8H14O3/c1-2-5-9-8-11(15)14(13-9)10-6-3-4-7-12-10;1-3-5-7(9)6-8(10)11-4-2/h3-4,6-7H,2,5,8H2,1H3;3-6H2,1-2H3
InChIKeyMVQYZQNOKROAOV-UHFFFAOYSA-N
XLogP3.28
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one 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

2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate
CID 67582957
5-propyl-2-pyrazin-2-yl-4H-pyrazol-3-one
CID 112731800
ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate
CID 63898720
ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate
CID 67581829
ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate
CID 16766229
ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate
CID 82994996
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate
CID 71724406
ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
CID 115138599
ethyl (Z)-4-methyl-3-oxo-5-pyridin-2-ylpent-4-enoate
CID 70608228
ethyl N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbamate
CID 112994654
6-oxo-1-pyridin-2-yl-4,5-dihydropyridazine-3-carboxylic acid
CID 3707613

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one?
The IUPAC name of ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one (CID 67581827) is ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one.
What is the SMILES notation for ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one?
The canonical SMILES for ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one is CCCC(=O)CC(=O)OCC.CCCC1=NN(c2ccccn2)C(=O)C1.
What is the InChIKey of ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one?
The InChIKey is MVQYZQNOKROAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O.C8H14O3/c1-2-5-9-8-11(15)14(13-9)10-6-3-4-7-12-10;1-3-5-7(9)6-8(10)11-4-2/h3-4,6-7H,2,5,8H2,1H3;3-6H2,1-2H3.
What are the key properties of ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one?
ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one has a molecular weight of 361.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxohexanoate;5-propyl-2-pyridin-2-yl-4H-pyrazol-3-one is sourced from PubChem (CID 67581827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).