(E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide

C18H16FN5O2 — CID 90538706

IUPAC(E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCn1nc(-n2cccn2)ccc1=O
InChIInChI=1S/C18H16FN5O2/c19-15-5-2-14(3-6-15)4-8-17(25)20-11-13-24-18(26)9-7-16(22-24)23-12-1-10-21-23/h1-10,12H,11,13H2,(H,20,25)/b8-4+
InChIKeyKWKVPDQXGMWYNI-XBXARRHUSA-N
MW353.36 g/mol
LogP1.40
Rot. Bonds6

About (E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide (PubChem CID 90538706) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide
PubChem CID90538706
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name(E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCn1nc(-n2cccn2)ccc1=O
InChIInChI=1S/C18H16FN5O2/c19-15-5-2-14(3-6-15)4-8-17(25)20-11-13-24-18(26)9-7-16(22-24)23-12-1-10-21-23/h1-10,12H,11,13H2,(H,20,25)/b8-4+
InChIKeyKWKVPDQXGMWYNI-XBXARRHUSA-N
XLogP1.40
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]prop-2-enamide
CID 121034389
2-(4-fluorophenoxy)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]propanamide
CID 90538725
3-(2,4-difluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 90538879
6-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyran-3-carboxamide
CID 90538846
2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide
CID 90538817
3-(4-fluorophenyl)-N-[4-(2-oxo-1-pyridinyl)butyl]prop-2-enamide
CID 103598831
N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 90538823
(E)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-2-phenylethenesulfonamide
CID 56765838
N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 71790801
N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)acetamide
CID 90517413
N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide
CID 90538856
1-(3,5-difluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]methanesulfonamide
CID 90539221

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide (CID 90538706) is (E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCCn1nc(-n2cccn2)ccc1=O.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide?
The InChIKey is KWKVPDQXGMWYNI-XBXARRHUSA-N. The full InChI is InChI=1S/C18H16FN5O2/c19-15-5-2-14(3-6-15)4-8-17(25)20-11-13-24-18(26)9-7-16(22-24)23-12-1-10-21-23/h1-10,12H,11,13H2,(H,20,25)/b8-4+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide has a molecular weight of 353.36 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 90538706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).