ethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate

C20H20N4O5 — CID 97430318

IUPACethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(NC(=O)c2ccc(=O)n(CCOC)n2)cc1
InChIInChI=1S/C20H20N4O5/c1-3-29-20(27)15(13-21)12-14-4-6-16(7-5-14)22-19(26)17-8-9-18(25)24(23-17)10-11-28-2/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)/b15-12+
InChIKeyACOXSAADTBEKMH-NTCAYCPXSA-N
MW396.40 g/mol
LogP1.61
Rot. Bonds8

About ethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate (PubChem CID 97430318) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate
PubChem CID97430318
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Nameethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(NC(=O)c2ccc(=O)n(CCOC)n2)cc1
InChIInChI=1S/C20H20N4O5/c1-3-29-20(27)15(13-21)12-14-4-6-16(7-5-14)22-19(26)17-8-9-18(25)24(23-17)10-11-28-2/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)/b15-12+
InChIKeyACOXSAADTBEKMH-NTCAYCPXSA-N
XLogP1.61
TPSA123.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 36676962
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
1-(2-methoxyethyl)-6-oxo-N-(4-phenoxyphenyl)pyridazine-3-carboxamide
CID 33238572
N-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 24537228
ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate
CID 22706785
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
N-(4-cyclopentylsulfanylphenyl)-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 37400276
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
N-[4-(benzimidazol-1-yl)phenyl]-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 24512638
ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate
CID 2384659
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
1-(2-methoxyethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6-oxopyridazine-3-carboxamide
CID 78927868

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate (CID 97430318) is ethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(NC(=O)c2ccc(=O)n(CCOC)n2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is ACOXSAADTBEKMH-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-3-29-20(27)15(13-21)12-14-4-6-16(7-5-14)22-19(26)17-8-9-18(25)24(23-17)10-11-28-2/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)/b15-12+.
What are the key properties of ethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 396.40 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[4-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 97430318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).