5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C10H11ClF3N3O — CID 114441997

IUPAC5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC=CCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C10H11ClF3N3O/c1-2-3-4-15-7-5-16-17(6-10(12,13)14)9(18)8(7)11/h2,5,15H,1,3-4,6H2
InChIKeyRFIOCLADLZMWSB-UHFFFAOYSA-N
MW281.67 g/mol
LogP2.45
Rot. Bonds5

About 5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114441997) has the molecular formula C10H11ClF3N3O and a molecular weight of 281.67 g/mol. Its IUPAC name is 5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114441997
Molecular FormulaC10H11ClF3N3O
Molecular Weight281.67 g/mol
Exact Mass281.05
IUPAC Name5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC=CCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C10H11ClF3N3O/c1-2-3-4-15-7-5-16-17(6-10(12,13)14)9(18)8(7)11/h2,5,15H,1,3-4,6H2
InChIKeyRFIOCLADLZMWSB-UHFFFAOYSA-N
XLogP2.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114441997) is 5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is C=CCCNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is RFIOCLADLZMWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N3O/c1-2-3-4-15-7-5-16-17(6-10(12,13)14)9(18)8(7)11/h2,5,15H,1,3-4,6H2.
What are the key properties of 5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 281.67 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114441997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).