methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate

C16H15N3O4 — CID 2814242

IUPACmethyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCc1c(C(=O)OC)nn(-c2ccc(OC)cc2)c(=O)c1C#N
InChIInChI=1S/C16H15N3O4/c1-4-12-13(9-17)15(20)19(18-14(12)16(21)23-3)10-5-7-11(22-2)8-6-10/h5-8H,4H2,1-3H3
InChIKeyQEXKHQWLRCRKPO-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.46
Rot. Bonds4

About methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate

methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 2814242) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID2814242
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Namemethyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCc1c(C(=O)OC)nn(-c2ccc(OC)cc2)c(=O)c1C#N
InChIInChI=1S/C16H15N3O4/c1-4-12-13(9-17)15(20)19(18-14(12)16(21)23-3)10-5-7-11(22-2)8-6-10/h5-8H,4H2,1-3H3
InChIKeyQEXKHQWLRCRKPO-UHFFFAOYSA-N
XLogP1.46
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}

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Related Compounds

5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126208307
5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126213193
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-N-(pyridin-4-ylmethylideneamino)pyridazine-3-carboxamide
CID 1280129
ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate
CID 71238561
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126058810
3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile
CID 4873722
5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 135590131
5-cyano-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 135642987
ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
CID 709551
2-(4-methoxyphenyl)-3,6-dioxo-5,7-dihydropyrrolo[2,3-c]pyridazine-4-carbonitrile
CID 4244151
methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 1008364

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate (CID 2814242) is methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate is CCc1c(C(=O)OC)nn(-c2ccc(OC)cc2)c(=O)c1C#N.
What is the InChIKey of methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is QEXKHQWLRCRKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-4-12-13(9-17)15(20)19(18-14(12)16(21)23-3)10-5-7-11(22-2)8-6-10/h5-8H,4H2,1-3H3.
What are the key properties of methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate?
methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 313.31 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 methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 2814242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).