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

C11H15BrF3N3O3 — CID 107866033

IUPAC4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCCC(CO)(CO)Nc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H15BrF3N3O3/c1-2-10(5-19,6-20)17-7-3-16-18(4-11(13,14)15)9(21)8(7)12/h3,17,19-20H,2,4-6H2,1H3
InChIKeyVAHRODLRVKINTO-UHFFFAOYSA-N
MW374.16 g/mol
LogP1.11
Rot. Bonds6

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

4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 107866033) has the molecular formula C11H15BrF3N3O3 and a molecular weight of 374.16 g/mol. Its IUPAC name is 4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID107866033
Molecular FormulaC11H15BrF3N3O3
Molecular Weight374.16 g/mol
Exact Mass373.02
IUPAC Name4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCCC(CO)(CO)Nc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H15BrF3N3O3/c1-2-10(5-19,6-20)17-7-3-16-18(4-11(13,14)15)9(21)8(7)12/h3,17,19-20H,2,4-6H2,1H3
InChIKeyVAHRODLRVKINTO-UHFFFAOYSA-N
XLogP1.11
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.16
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866032
4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866240
4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866283
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114437190
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpyridazin-3-one
CID 115681121
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933
4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107850388
4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
CID 107851373
4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432918
4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431183
4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437286
ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
CID 114436684

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 107866033) is 4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CCC(CO)(CO)Nc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is VAHRODLRVKINTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3N3O3/c1-2-10(5-19,6-20)17-7-3-16-18(4-11(13,14)15)9(21)8(7)12/h3,17,19-20H,2,4-6H2,1H3.
What are the key properties of 4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 374.16 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 107866033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).