ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate

C16H16N4O3 — CID 71238561

IUPACethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(NC)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C16H16N4O3/c1-4-23-16(22)14-10(2)13(9-17)15(21)20(19-14)12-7-5-11(18-3)6-8-12/h5-8,18H,4H2,1-3H3
InChIKeySMLRSXRFEZFWKA-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.63
Rot. Bonds4

About ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate

ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate (PubChem CID 71238561) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate
PubChem CID71238561
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Nameethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(NC)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C16H16N4O3/c1-4-23-16(22)14-10(2)13(9-17)15(21)20(19-14)12-7-5-11(18-3)6-8-12/h5-8,18H,4H2,1-3H3
InChIKeySMLRSXRFEZFWKA-UHFFFAOYSA-N
XLogP1.63
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
CID 709551
ethyl 5-amino-3-[4-(methylamino)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71238798
1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid
CID 22112759
5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-ethylphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126068454
5-cyano-1-(4-ethoxyphenyl)-N-(furan-2-ylmethylideneamino)-4-methyl-6-oxopyridazine-3-carboxamide
CID 1278462
methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate
CID 2814242
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
5-cyano-1-(4-ethoxyphenyl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064981
5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126066173
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054
N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067039
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126063677

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate (CID 71238561) is ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(NC)cc2)c(=O)c(C#N)c1C.
What is the InChIKey of ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate?
The InChIKey is SMLRSXRFEZFWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-4-23-16(22)14-10(2)13(9-17)15(21)20(19-14)12-7-5-11(18-3)6-8-12/h5-8,18H,4H2,1-3H3.
What are the key properties of ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate?
ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 71238561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).