4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one

C10H14BrF2N3O2 — CID 106177976

IUPAC4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC(F)(F)CO)c(Br)c1=O
InChIInChI=1S/C10H14BrF2N3O2/c1-6(2)16-9(18)8(11)7(3-15-16)14-4-10(12,13)5-17/h3,6,14,17H,4-5H2,1-2H3
InChIKeyJJZVIXMZMQIQTF-UHFFFAOYSA-N
MW326.14 g/mol
LogP1.63
Rot. Bonds5

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

4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 106177976) has the molecular formula C10H14BrF2N3O2 and a molecular weight of 326.14 g/mol. Its IUPAC name is 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one
PubChem CID106177976
Molecular FormulaC10H14BrF2N3O2
Molecular Weight326.14 g/mol
Exact Mass325.02
IUPAC Name4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC(F)(F)CO)c(Br)c1=O
InChIInChI=1S/C10H14BrF2N3O2/c1-6(2)16-9(18)8(11)7(3-15-16)14-4-10(12,13)5-17/h3,6,14,17H,4-5H2,1-2H3
InChIKeyJJZVIXMZMQIQTF-UHFFFAOYSA-N
XLogP1.63
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one (CID 106177976) is 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCC(F)(F)CO)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is JJZVIXMZMQIQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF2N3O2/c1-6(2)16-9(18)8(11)7(3-15-16)14-4-10(12,13)5-17/h3,6,14,17H,4-5H2,1-2H3.
What are the key properties of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 326.14 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 106177976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).