5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C10H12ClF3N4O — CID 114447223

IUPAC5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESNC/C=C/CNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C10H12ClF3N4O/c11-8-7(16-4-2-1-3-15)5-17-18(9(8)19)6-10(12,13)14/h1-2,5,16H,3-4,6,15H2/b2-1+
InChIKeyUSPCIQHQAIKATO-OWOJBTEDSA-N
MW296.68 g/mol
LogP1.39
Rot. Bonds5

About 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114447223) has the molecular formula C10H12ClF3N4O and a molecular weight of 296.68 g/mol. Its IUPAC name is 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114447223
Molecular FormulaC10H12ClF3N4O
Molecular Weight296.68 g/mol
Exact Mass296.07
IUPAC Name5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESNC/C=C/CNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C10H12ClF3N4O/c11-8-7(16-4-2-1-3-15)5-17-18(9(8)19)6-10(12,13)14/h1-2,5,16H,3-4,6,15H2/b2-1+
InChIKeyUSPCIQHQAIKATO-OWOJBTEDSA-N
XLogP1.39
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114447223) is 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is NC/C=C/CNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is USPCIQHQAIKATO-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H12ClF3N4O/c11-8-7(16-4-2-1-3-15)5-17-18(9(8)19)6-10(12,13)14/h1-2,5,16H,3-4,6,15H2/b2-1+.
What are the key properties of 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 296.68 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114447223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).