ethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate

C20H24N4O5 — CID 8554650

IUPACethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(-c3ccccc3C)c(=O)cc2OC)CC1
InChIInChI=1S/C20H24N4O5/c1-4-29-20(27)23-11-9-22(10-12-23)19(26)18-16(28-3)13-17(25)24(21-18)15-8-6-5-7-14(15)2/h5-8,13H,4,9-12H2,1-3H3
InChIKeyYSRZUQAJPWKREM-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.46
Rot. Bonds4

About ethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 8554650) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is ethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate
PubChem CID8554650
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Nameethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(-c3ccccc3C)c(=O)cc2OC)CC1
InChIInChI=1S/C20H24N4O5/c1-4-29-20(27)23-11-9-22(10-12-23)19(26)18-16(28-3)13-17(25)24(21-18)15-8-6-5-7-14(15)2/h5-8,13H,4,9-12H2,1-3H3
InChIKeyYSRZUQAJPWKREM-UHFFFAOYSA-N
XLogP1.46
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate (CID 8554650) is ethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2nn(-c3ccccc3C)c(=O)cc2OC)CC1.
What is the InChIKey of ethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is YSRZUQAJPWKREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-4-29-20(27)23-11-9-22(10-12-23)19(26)18-16(28-3)13-17(25)24(21-18)15-8-6-5-7-14(15)2/h5-8,13H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 8554650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).