ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

C21H26N4O5 — CID 18571461

IUPACethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H26N4O5/c1-4-29-20(27)19-17(23-10-12-24(13-11-23)21(28)30-5-2)14-18(26)25(22-19)16-8-6-15(3)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyCBMATDLKZRZABO-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.00
Rot. Bonds5

About ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18571461) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18571461
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Nameethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H26N4O5/c1-4-29-20(27)19-17(23-10-12-24(13-11-23)21(28)30-5-2)14-18(26)25(22-19)16-8-6-15(3)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyCBMATDLKZRZABO-UHFFFAOYSA-N
XLogP2.00
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 40956044
ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 20933492
ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate
CID 18579849
ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 20933517
ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate
CID 18571467
ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839474
ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18571449
ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate
CID 16839503
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 4-[2-(3-acetamidoanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579815
ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 851059
4-methyl-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 169228604

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 18571461) is ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is CBMATDLKZRZABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-4-29-20(27)19-17(23-10-12-24(13-11-23)21(28)30-5-2)14-18(26)25(22-19)16-8-6-15(3)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3.
What are the key properties of ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18571461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).