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

C9H11ClF3N3O2 — CID 114432720

IUPAC4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCCCO)cnn1CC(F)(F)F
InChIInChI=1S/C9H11ClF3N3O2/c10-7-6(14-2-1-3-17)4-15-16(8(7)18)5-9(11,12)13/h4,14,17H,1-3,5H2
InChIKeyUFZXMLXRAAQCDS-UHFFFAOYSA-N
MW285.65 g/mol
LogP1.25
Rot. Bonds5

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

4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114432720) has the molecular formula C9H11ClF3N3O2 and a molecular weight of 285.65 g/mol. Its IUPAC name is 4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114432720
Molecular FormulaC9H11ClF3N3O2
Molecular Weight285.65 g/mol
Exact Mass285.05
IUPAC Name4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCCCO)cnn1CC(F)(F)F
InChIInChI=1S/C9H11ClF3N3O2/c10-7-6(14-2-1-3-17)4-15-16(8(7)18)5-9(11,12)13/h4,14,17H,1-3,5H2
InChIKeyUFZXMLXRAAQCDS-UHFFFAOYSA-N
XLogP1.25
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.65
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114432720) is 4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Cl)c(NCCCO)cnn1CC(F)(F)F.
What is the InChIKey of 4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is UFZXMLXRAAQCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O2/c10-7-6(14-2-1-3-17)4-15-16(8(7)18)5-9(11,12)13/h4,14,17H,1-3,5H2.
What are the key properties of 4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 285.65 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-hydroxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114432720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).