(E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide

C23H22N4O5 — CID 121033744

IUPAC(E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H22N4O5/c1-2-32-20-10-6-18(7-11-20)21-12-14-23(29)26(25-21)16-15-24-22(28)13-5-17-3-8-19(9-4-17)27(30)31/h3-14H,2,15-16H2,1H3,(H,24,28)/b13-5+
InChIKeySPPKMHDIWCABRV-WLRTZDKTSA-N
MW434.45 g/mol
LogP3.05
Rot. Bonds9

About (E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 121033744) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is (E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID121033744
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name(E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H22N4O5/c1-2-32-20-10-6-18(7-11-20)21-12-14-23(29)26(25-21)16-15-24-22(28)13-5-17-3-8-19(9-4-17)27(30)31/h3-14H,2,15-16H2,1H3,(H,24,28)/b13-5+
InChIKeySPPKMHDIWCABRV-WLRTZDKTSA-N
XLogP3.05
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide
CID 121033283
(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 122277976
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 121033533
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-iodobenzamide
CID 41241225
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050519
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-methoxybenzamide
CID 41241118
(E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide
CID 122277337
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-fluorobenzamide
CID 41241135
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide
CID 41241252
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 121106637
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 613031
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 121033744) is (E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide is CCOc1ccc(-c2ccc(=O)n(CCNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of (E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is SPPKMHDIWCABRV-WLRTZDKTSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-2-32-20-10-6-18(7-11-20)21-12-14-23(29)26(25-21)16-15-24-22(28)13-5-17-3-8-19(9-4-17)27(30)31/h3-14H,2,15-16H2,1H3,(H,24,28)/b13-5+.
What are the key properties of (E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 434.45 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 121033744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).