4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H15BrF3N3O3 — CID 106162082

IUPAC4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCOCC(CCO)Nc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H15BrF3N3O3/c1-21-5-7(2-3-19)17-8-4-16-18(6-11(13,14)15)10(20)9(8)12/h4,7,17,19H,2-3,5-6H2,1H3
InChIKeyVGFIALZUWSEJMH-UHFFFAOYSA-N
MW374.16 g/mol
LogP1.38
Rot. Bonds7

About 4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 106162082) has the molecular formula C11H15BrF3N3O3 and a molecular weight of 374.16 g/mol. Its IUPAC name is 4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID106162082
Molecular FormulaC11H15BrF3N3O3
Molecular Weight374.16 g/mol
Exact Mass373.02
IUPAC Name4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCOCC(CCO)Nc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H15BrF3N3O3/c1-21-5-7(2-3-19)17-8-4-16-18(6-11(13,14)15)10(20)9(8)12/h4,7,17,19H,2-3,5-6H2,1H3
InChIKeyVGFIALZUWSEJMH-UHFFFAOYSA-N
XLogP1.38
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.16
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-Bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 102699013
4-Bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one
CID 103081312
4-Bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 103731267
4-Bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 104858506
4-Bromo-2-propan-2-yl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646820
Methyl 2-[5-bromo-6-oxo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-1-yl]acetate
CID 105646870
4-Bromo-2-(2-hydroxyethyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646928
4-Bromo-2-(2,2,2-trifluoroethyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646931
4-Bromo-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647039
4-Bromo-2-propyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647089
4-Bromo-2-(2-methylpropyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647149
4-Bromo-2-butyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647153

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 106162082) is 4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is COCC(CCO)Nc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is VGFIALZUWSEJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3N3O3/c1-21-5-7(2-3-19)17-8-4-16-18(6-11(13,14)15)10(20)9(8)12/h4,7,17,19H,2-3,5-6H2,1H3.
What are the key properties of 4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 374.16 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 106162082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).