4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H16ClF3N4O — CID 114432572

IUPAC4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN(C)CCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H16ClF3N4O/c1-18(2)5-3-4-16-8-6-17-19(7-11(13,14)15)10(20)9(8)12/h6,16H,3-5,7H2,1-2H3
InChIKeyTYCGTGHVFUTOJX-UHFFFAOYSA-N
MW312.72 g/mol
LogP1.82
Rot. Bonds6

About 4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114432572) has the molecular formula C11H16ClF3N4O and a molecular weight of 312.72 g/mol. Its IUPAC name is 4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114432572
Molecular FormulaC11H16ClF3N4O
Molecular Weight312.72 g/mol
Exact Mass312.10
IUPAC Name4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN(C)CCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H16ClF3N4O/c1-18(2)5-3-4-16-8-6-17-19(7-11(13,14)15)10(20)9(8)12/h6,16H,3-5,7H2,1-2H3
InChIKeyTYCGTGHVFUTOJX-UHFFFAOYSA-N
XLogP1.82
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 51.82
H-Bond Donors ≤ 51
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-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114432572) is 4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CN(C)CCCNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is TYCGTGHVFUTOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N4O/c1-18(2)5-3-4-16-8-6-17-19(7-11(13,14)15)10(20)9(8)12/h6,16H,3-5,7H2,1-2H3.
What are the key properties of 4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 312.72 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-(dimethylamino)propylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114432572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).