ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate

C20H24N2O4 — CID 139336864

IUPACethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(CC2CCOCC2)cc(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C20H24N2O4/c1-3-26-20(24)18-19(23)17(16-6-4-14(2)5-7-16)13-22(21-18)12-15-8-10-25-11-9-15/h4-7,13,15H,3,8-12H2,1-2H3
InChIKeyMVNWYNAZXPQQRE-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.82
Rot. Bonds5

About ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate

ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate (PubChem CID 139336864) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate
PubChem CID139336864
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nameethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(CC2CCOCC2)cc(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C20H24N2O4/c1-3-26-20(24)18-19(23)17(16-6-4-14(2)5-7-16)13-22(21-18)12-15-8-10-25-11-9-15/h4-7,13,15H,3,8-12H2,1-2H3
InChIKeyMVNWYNAZXPQQRE-UHFFFAOYSA-N
XLogP2.82
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate (CID 139336864) is ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(CC2CCOCC2)cc(-c2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is MVNWYNAZXPQQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-26-20(24)18-19(23)17(16-6-4-14(2)5-7-16)13-22(21-18)12-15-8-10-25-11-9-15/h4-7,13,15H,3,8-12H2,1-2H3.
What are the key properties of ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate?
ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 139336864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).