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

C12H17BrF3N3O2 — CID 114439191

IUPAC4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCOCC(Nc1cnn(CC(F)(F)F)c(=O)c1Br)C(C)C
InChIInChI=1S/C12H17BrF3N3O2/c1-7(2)9(5-21-3)18-8-4-17-19(6-12(14,15)16)11(20)10(8)13/h4,7,9,18H,5-6H2,1-3H3
InChIKeyIZLXTFGIVFPVOT-UHFFFAOYSA-N
MW372.19 g/mol
LogP2.65
Rot. Bonds6

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

4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114439191) has the molecular formula C12H17BrF3N3O2 and a molecular weight of 372.19 g/mol. Its IUPAC name is 4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114439191
Molecular FormulaC12H17BrF3N3O2
Molecular Weight372.19 g/mol
Exact Mass371.05
IUPAC Name4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCOCC(Nc1cnn(CC(F)(F)F)c(=O)c1Br)C(C)C
InChIInChI=1S/C12H17BrF3N3O2/c1-7(2)9(5-21-3)18-8-4-17-19(6-12(14,15)16)11(20)10(8)13/h4,7,9,18H,5-6H2,1-3H3
InChIKeyIZLXTFGIVFPVOT-UHFFFAOYSA-N
XLogP2.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439982
4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442281
4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435685
4-bromo-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114433376
4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438767
4-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114986012
5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445709
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933
4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438629
4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one
CID 114986022
4-bromo-5-(1-methoxypropan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114432108
4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107866033

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114439191) is 4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is COCC(Nc1cnn(CC(F)(F)F)c(=O)c1Br)C(C)C.
What is the InChIKey of 4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is IZLXTFGIVFPVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3O2/c1-7(2)9(5-21-3)18-8-4-17-19(6-12(14,15)16)11(20)10(8)13/h4,7,9,18H,5-6H2,1-3H3.
What are the key properties of 4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 372.19 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114439191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).