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

C18H18N4O4 — CID 122277976

IUPAC(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCn1nc(C2CC2)ccc1=O
InChIInChI=1S/C18H18N4O4/c23-17(9-3-13-1-6-15(7-2-13)22(25)26)19-11-12-21-18(24)10-8-16(20-21)14-4-5-14/h1-3,6-10,14H,4-5,11-12H2,(H,19,23)/b9-3+
InChIKeyXUSMPTPQUPZKRJ-YCRREMRBSA-N
MW354.37 g/mol
LogP1.86
Rot. Bonds7

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

(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 122277976) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID122277976
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCn1nc(C2CC2)ccc1=O
InChIInChI=1S/C18H18N4O4/c23-17(9-3-13-1-6-15(7-2-13)22(25)26)19-11-12-21-18(24)10-8-16(20-21)14-4-5-14/h1-3,6-10,14H,4-5,11-12H2,(H,19,23)/b9-3+
InChIKeyXUSMPTPQUPZKRJ-YCRREMRBSA-N
XLogP1.86
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 122277863
(E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide
CID 122277337
(E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 121033744
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]acetamide
CID 122277955
(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94101564
(E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide
CID 90613842
(E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 121116516
(Z)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2166442
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(Z)-3-(4-nitrophenyl)-N-[2-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92966725
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]butanamide
CID 122277843

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 122277976) is (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCn1nc(C2CC2)ccc1=O.
What is the InChIKey of (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is XUSMPTPQUPZKRJ-YCRREMRBSA-N. The full InChI is InChI=1S/C18H18N4O4/c23-17(9-3-13-1-6-15(7-2-13)22(25)26)19-11-12-21-18(24)10-8-16(20-21)14-4-5-14/h1-3,6-10,14H,4-5,11-12H2,(H,19,23)/b9-3+.
What are the key properties of (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 354.37 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 122277976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).