4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one

C9H11BrF3N3O — CID 104854505

IUPAC4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
SMILESCC(CC(F)(F)F)Nc1cnn(C)c(=O)c1Br
InChIInChI=1S/C9H11BrF3N3O/c1-5(3-9(11,12)13)15-6-4-14-16(2)8(17)7(6)10/h4-5,15H,3H2,1-2H3
InChIKeyGYCQZEHBBKDXHD-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.30
Rot. Bonds3

About 4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one

4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one (PubChem CID 104854505) has the molecular formula C9H11BrF3N3O and a molecular weight of 314.11 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
PubChem CID104854505
Molecular FormulaC9H11BrF3N3O
Molecular Weight314.11 g/mol
Exact Mass313.00
IUPAC Name4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
SMILESCC(CC(F)(F)F)Nc1cnn(C)c(=O)c1Br
InChIInChI=1S/C9H11BrF3N3O/c1-5(3-9(11,12)13)15-6-4-14-16(2)8(17)7(6)10/h4-5,15H,3H2,1-2H3
InChIKeyGYCQZEHBBKDXHD-UHFFFAOYSA-N
XLogP2.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-4-(propylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 21933877
5-Bromo-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 53906658
4-Bromo-2-methyl-5-[2-[methyl(2,2,2-trifluoroethyl)amino]ethylamino]pyridazin-3-one
CID 75420605
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-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 103462451
4-Bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 103731267
4-Chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
CID 104854560
4-Bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 104858506
4-bromo-5-[(3R)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104976216
4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104977662
4-Bromo-2-propan-2-yl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646820

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one (CID 104854505) is 4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one is CC(CC(F)(F)F)Nc1cnn(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one?
The InChIKey is GYCQZEHBBKDXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O/c1-5(3-9(11,12)13)15-6-4-14-16(2)8(17)7(6)10/h4-5,15H,3H2,1-2H3.
What are the key properties of 4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one?
4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one has a molecular weight of 314.11 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 104854505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).