ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate

C25H28N4O3 — CID 18571449

IUPACethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H28N4O3/c1-3-32-25(31)24-22(17-23(30)29(26-24)21-12-8-7-9-19(21)2)28-15-13-27(14-16-28)18-20-10-5-4-6-11-20/h4-12,17H,3,13-16,18H2,1-2H3
InChIKeyRAVLKXNVHHNKLL-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.04
Rot. Bonds6

About ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18571449) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18571449
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Nameethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H28N4O3/c1-3-32-25(31)24-22(17-23(30)29(26-24)21-12-8-7-9-19(21)2)28-15-13-27(14-16-28)18-20-10-5-4-6-11-20/h4-12,17H,3,13-16,18H2,1-2H3
InChIKeyRAVLKXNVHHNKLL-UHFFFAOYSA-N
XLogP3.04
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 18571449) is ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is RAVLKXNVHHNKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-3-32-25(31)24-22(17-23(30)29(26-24)21-12-8-7-9-19(21)2)28-15-13-27(14-16-28)18-20-10-5-4-6-11-20/h4-12,17H,3,13-16,18H2,1-2H3.
What are the key properties of ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18571449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).