ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate

C19H20N4O4 — CID 15193097

IUPACethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1/C=C/N(C)C
InChIInChI=1S/C19H20N4O4/c1-5-27-19(25)17-15(10-11-22(2)3)16(12-20)18(24)23(21-17)13-6-8-14(26-4)9-7-13/h6-11H,5H2,1-4H3/b11-10+
InChIKeyDZCIGZRTNNVQFZ-ZHACJKMWSA-N
MW368.39 g/mol
LogP1.82
Rot. Bonds6

About ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate

ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 15193097) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID15193097
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Nameethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1/C=C/N(C)C
InChIInChI=1S/C19H20N4O4/c1-5-27-19(25)17-15(10-11-22(2)3)16(12-20)18(24)23(21-17)13-6-8-14(26-4)9-7-13/h6-11H,5H2,1-4H3/b11-10+
InChIKeyDZCIGZRTNNVQFZ-ZHACJKMWSA-N
XLogP1.82
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate (CID 15193097) is ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1/C=C/N(C)C.
What is the InChIKey of ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is DZCIGZRTNNVQFZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-5-27-19(25)17-15(10-11-22(2)3)16(12-20)18(24)23(21-17)13-6-8-14(26-4)9-7-13/h6-11H,5H2,1-4H3/b11-10+.
What are the key properties of ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 15193097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).