ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate

C26H28N4O5 — CID 18579849

IUPACethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H28N4O5/c1-3-34-26(33)25-22(17-23(31)30(27-25)21-11-9-19(2)10-12-21)35-18-24(32)29-15-13-28(14-16-29)20-7-5-4-6-8-20/h4-12,17H,3,13-16,18H2,1-2H3
InChIKeyFNLKUCWUEABUEM-UHFFFAOYSA-N
MW476.53 g/mol
LogP2.45
Rot. Bonds7

About ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate

ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate (PubChem CID 18579849) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate
PubChem CID18579849
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Nameethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H28N4O5/c1-3-34-26(33)25-22(17-23(31)30(27-25)21-11-9-19(2)10-12-21)35-18-24(32)29-15-13-28(14-16-29)20-7-5-4-6-8-20/h4-12,17H,3,13-16,18H2,1-2H3
InChIKeyFNLKUCWUEABUEM-UHFFFAOYSA-N
XLogP2.45
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18571461
ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386822
ethyl 4-[2-(3-acetamidoanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579815
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579858
ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
CID 7386784
ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993199
1-ethyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]quinolin-2-one
CID 20861922
ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386777
ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 20933492
ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579873
ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 20933517

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate (CID 18579849) is ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate?
The InChIKey is FNLKUCWUEABUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-3-34-26(33)25-22(17-23(31)30(27-25)21-11-9-19(2)10-12-21)35-18-24(32)29-15-13-28(14-16-29)20-7-5-4-6-8-20/h4-12,17H,3,13-16,18H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate?
ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate is sourced from PubChem (CID 18579849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).