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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Related Compounds

5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one
CID 155331232
ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate
CID 67227127
ethyl 5-(4-fluorophenyl)-1-methyl-4-oxopyridazine-3-carboxylate
CID 175918303
1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 163799738
ethyl 5-(3,5-difluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylate
CID 135198344
methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate
CID 139329629
3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 147745828
ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate
CID 153484158
ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate
CID 167644670
3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 157301275
6-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-2,5-dicarboxamide
CID 174989265
5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid
CID 142563819

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).