4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H15ClF3N3O3 — CID 106248156

IUPAC4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCOCC(O)CCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H15ClF3N3O3/c1-21-5-7(19)2-3-16-8-4-17-18(6-11(13,14)15)10(20)9(8)12/h4,7,16,19H,2-3,5-6H2,1H3
InChIKeyYJGZIRSAKIOWGB-UHFFFAOYSA-N
MW329.71 g/mol
LogP1.27
Rot. Bonds7

About 4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 106248156) has the molecular formula C11H15ClF3N3O3 and a molecular weight of 329.71 g/mol. Its IUPAC name is 4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID106248156
Molecular FormulaC11H15ClF3N3O3
Molecular Weight329.71 g/mol
Exact Mass329.08
IUPAC Name4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCOCC(O)CCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H15ClF3N3O3/c1-21-5-7(19)2-3-16-8-4-17-18(6-11(13,14)15)10(20)9(8)12/h4,7,16,19H,2-3,5-6H2,1H3
InChIKeyYJGZIRSAKIOWGB-UHFFFAOYSA-N
XLogP1.27
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 106248156) is 4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is COCC(O)CCNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is YJGZIRSAKIOWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3O3/c1-21-5-7(19)2-3-16-8-4-17-18(6-11(13,14)15)10(20)9(8)12/h4,7,16,19H,2-3,5-6H2,1H3.
What are the key properties of 4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 329.71 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 106248156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).