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

C10H13ClF3N3O2 — CID 106842498

IUPAC4-chloro-5-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCCCCO)cnn1CC(F)(F)F
InChIInChI=1S/C10H13ClF3N3O2/c11-8-7(15-3-1-2-4-18)5-16-17(9(8)19)6-10(12,13)14/h5,15,18H,1-4,6H2
InChIKeyKOQGDMAFYKLWPI-UHFFFAOYSA-N
MW299.68 g/mol
LogP1.64
Rot. Bonds6

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

4-chloro-5-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 106842498) has the molecular formula C10H13ClF3N3O2 and a molecular weight of 299.68 g/mol. Its IUPAC name is 4-chloro-5-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID106842498
Molecular FormulaC10H13ClF3N3O2
Molecular Weight299.68 g/mol
Exact Mass299.06
IUPAC Name4-chloro-5-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCCCCO)cnn1CC(F)(F)F
InChIInChI=1S/C10H13ClF3N3O2/c11-8-7(15-3-1-2-4-18)5-16-17(9(8)19)6-10(12,13)14/h5,15,18H,1-4,6H2
InChIKeyKOQGDMAFYKLWPI-UHFFFAOYSA-N
XLogP1.64
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 51.64
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-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 106842498) is 4-chloro-5-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Cl)c(NCCCCO)cnn1CC(F)(F)F.
What is the InChIKey of 4-chloro-5-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is KOQGDMAFYKLWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3O2/c11-8-7(15-3-1-2-4-18)5-16-17(9(8)19)6-10(12,13)14/h5,15,18H,1-4,6H2.
What are the key properties of 4-chloro-5-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 299.68 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-hydroxybutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 106842498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).