ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate

C22H28N2O5 — CID 70474034

IUPACethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate
SMILESCCCC(=O)c1c(CCC)n(-c2ccc(OCC)cc2)nc(C(=O)OCC)c1=O
InChIInChI=1S/C22H28N2O5/c1-5-9-17-19(18(25)10-6-2)21(26)20(22(27)29-8-4)23-24(17)15-11-13-16(14-12-15)28-7-3/h11-14H,5-10H2,1-4H3
InChIKeySDONDDMMOQCABY-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.74
Rot. Bonds10

About ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate

ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate (PubChem CID 70474034) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate
PubChem CID70474034
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Nameethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate
SMILESCCCC(=O)c1c(CCC)n(-c2ccc(OCC)cc2)nc(C(=O)OCC)c1=O
InChIInChI=1S/C22H28N2O5/c1-5-9-17-19(18(25)10-6-2)21(26)20(22(27)29-8-4)23-24(17)15-11-13-16(14-12-15)28-7-3/h11-14H,5-10H2,1-4H3
InChIKeySDONDDMMOQCABY-UHFFFAOYSA-N
XLogP3.74
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate?
The IUPAC name of ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate (CID 70474034) is ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate is CCCC(=O)c1c(CCC)n(-c2ccc(OCC)cc2)nc(C(=O)OCC)c1=O.
What is the InChIKey of ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate?
The InChIKey is SDONDDMMOQCABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-5-9-17-19(18(25)10-6-2)21(26)20(22(27)29-8-4)23-24(17)15-11-13-16(14-12-15)28-7-3/h11-14H,5-10H2,1-4H3.
What are the key properties of ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate?
ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butanoyl-1-(4-ethoxyphenyl)-4-oxo-6-propylpyridazine-3-carboxylate is sourced from PubChem (CID 70474034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).