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

C8H10BrF2N3O2 — CID 103731267

IUPAC4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCC(O)C(F)F)c(Br)c1=O
InChIInChI=1S/C8H10BrF2N3O2/c1-14-8(16)6(9)4(2-13-14)12-3-5(15)7(10)11/h2,5,7,12,15H,3H2,1H3
InChIKeyLBPJVOKNRSGOCX-UHFFFAOYSA-N
MW298.09 g/mol
LogP0.58
Rot. Bonds4

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

4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one (PubChem CID 103731267) has the molecular formula C8H10BrF2N3O2 and a molecular weight of 298.09 g/mol. Its IUPAC name is 4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
PubChem CID103731267
Molecular FormulaC8H10BrF2N3O2
Molecular Weight298.09 g/mol
Exact Mass296.99
IUPAC Name4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCC(O)C(F)F)c(Br)c1=O
InChIInChI=1S/C8H10BrF2N3O2/c1-14-8(16)6(9)4(2-13-14)12-3-5(15)7(10)11/h2,5,7,12,15H,3H2,1H3
InChIKeyLBPJVOKNRSGOCX-UHFFFAOYSA-N
XLogP0.58
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one (CID 103731267) is 4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one is Cn1ncc(NCC(O)C(F)F)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one?
The InChIKey is LBPJVOKNRSGOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF2N3O2/c1-14-8(16)6(9)4(2-13-14)12-3-5(15)7(10)11/h2,5,7,12,15H,3H2,1H3.
What are the key properties of 4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one?
4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one has a molecular weight of 298.09 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 103731267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).