4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one

C11H16BrF2N3O2 — CID 106177992

IUPAC4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one
SMILESCCCCn1ncc(NCC(F)(F)CO)c(Br)c1=O
InChIInChI=1S/C11H16BrF2N3O2/c1-2-3-4-17-10(19)9(12)8(5-16-17)15-6-11(13,14)7-18/h5,15,18H,2-4,6-7H2,1H3
InChIKeyASOQHEXUYOWWBE-UHFFFAOYSA-N
MW340.17 g/mol
LogP1.85
Rot. Bonds7

About 4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one

4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one (PubChem CID 106177992) has the molecular formula C11H16BrF2N3O2 and a molecular weight of 340.17 g/mol. Its IUPAC name is 4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one
PubChem CID106177992
Molecular FormulaC11H16BrF2N3O2
Molecular Weight340.17 g/mol
Exact Mass339.04
IUPAC Name4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one
SMILESCCCCn1ncc(NCC(F)(F)CO)c(Br)c1=O
InChIInChI=1S/C11H16BrF2N3O2/c1-2-3-4-17-10(19)9(12)8(5-16-17)15-6-11(13,14)7-18/h5,15,18H,2-4,6-7H2,1H3
InChIKeyASOQHEXUYOWWBE-UHFFFAOYSA-N
XLogP1.85
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one (CID 106177992) is 4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one is CCCCn1ncc(NCC(F)(F)CO)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one?
The InChIKey is ASOQHEXUYOWWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF2N3O2/c1-2-3-4-17-10(19)9(12)8(5-16-17)15-6-11(13,14)7-18/h5,15,18H,2-4,6-7H2,1H3.
What are the key properties of 4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one?
4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one has a molecular weight of 340.17 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butyl-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one is sourced from PubChem (CID 106177992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).