4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one

C12H15BrF3N3O — CID 133303201

IUPAC4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one
SMILESCn1ncc(NC2CCCC(C(F)(F)F)C2)c(Br)c1=O
InChIInChI=1S/C12H15BrF3N3O/c1-19-11(20)10(13)9(6-17-19)18-8-4-2-3-7(5-8)12(14,15)16/h6-8,18H,2-5H2,1H3
InChIKeyBWRYNSCDXQGRNJ-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.08
Rot. Bonds2

About 4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one

4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one (PubChem CID 133303201) has the molecular formula C12H15BrF3N3O and a molecular weight of 354.17 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one
PubChem CID133303201
Molecular FormulaC12H15BrF3N3O
Molecular Weight354.17 g/mol
Exact Mass353.04
IUPAC Name4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one
SMILESCn1ncc(NC2CCCC(C(F)(F)F)C2)c(Br)c1=O
InChIInChI=1S/C12H15BrF3N3O/c1-19-11(20)10(13)9(6-17-19)18-8-4-2-3-7(5-8)12(14,15)16/h6-8,18H,2-5H2,1H3
InChIKeyBWRYNSCDXQGRNJ-UHFFFAOYSA-N
XLogP3.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one (CID 133303201) is 4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one is Cn1ncc(NC2CCCC(C(F)(F)F)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one?
The InChIKey is BWRYNSCDXQGRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3O/c1-19-11(20)10(13)9(6-17-19)18-8-4-2-3-7(5-8)12(14,15)16/h6-8,18H,2-5H2,1H3.
What are the key properties of 4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one?
4-bromo-2-methyl-5-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one has a molecular weight of 354.17 g/mol, XLogP of 3.08, 2 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-[[3-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-one is sourced from PubChem (CID 133303201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).