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

C11H15ClF3N3O2 — CID 114439768

IUPAC4-chloro-5-[(4-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(CCO)CNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H15ClF3N3O2/c1-7(2-3-19)4-16-8-5-17-18(6-11(13,14)15)10(20)9(8)12/h5,7,16,19H,2-4,6H2,1H3
InChIKeyUJLHRLXQKPKOKN-UHFFFAOYSA-N
MW313.71 g/mol
LogP1.89
Rot. Bonds6

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

4-chloro-5-[(4-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114439768) has the molecular formula C11H15ClF3N3O2 and a molecular weight of 313.71 g/mol. Its IUPAC name is 4-chloro-5-[(4-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(4-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114439768
Molecular FormulaC11H15ClF3N3O2
Molecular Weight313.71 g/mol
Exact Mass313.08
IUPAC Name4-chloro-5-[(4-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(CCO)CNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H15ClF3N3O2/c1-7(2-3-19)4-16-8-5-17-18(6-11(13,14)15)10(20)9(8)12/h5,7,16,19H,2-4,6H2,1H3
InChIKeyUJLHRLXQKPKOKN-UHFFFAOYSA-N
XLogP1.89
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(4-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(4-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114439768) is 4-chloro-5-[(4-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(4-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(4-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(CCO)CNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[(4-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is UJLHRLXQKPKOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3O2/c1-7(2-3-19)4-16-8-5-17-18(6-11(13,14)15)10(20)9(8)12/h5,7,16,19H,2-4,6H2,1H3.
What are the key properties of 4-chloro-5-[(4-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[(4-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 313.71 g/mol, XLogP of 1.89, 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-hydroxy-2-methylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114439768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).