4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C10H13BrF3N3O2 — CID 102699013

IUPAC4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCOC(C)CNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C10H13BrF3N3O2/c1-6(19-2)3-15-7-4-16-17(5-10(12,13)14)9(18)8(7)11/h4,6,15H,3,5H2,1-2H3
InChIKeyRIJTZTGLWDQNHQ-UHFFFAOYSA-N
MW344.13 g/mol
LogP2.01
Rot. Bonds5

About 4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 102699013) has the molecular formula C10H13BrF3N3O2 and a molecular weight of 344.13 g/mol. Its IUPAC name is 4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID102699013
Molecular FormulaC10H13BrF3N3O2
Molecular Weight344.13 g/mol
Exact Mass343.01
IUPAC Name4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCOC(C)CNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C10H13BrF3N3O2/c1-6(19-2)3-15-7-4-16-17(5-10(12,13)14)9(18)8(7)11/h4,6,15H,3,5H2,1-2H3
InChIKeyRIJTZTGLWDQNHQ-UHFFFAOYSA-N
XLogP2.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 102699013) is 4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is COC(C)CNc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is RIJTZTGLWDQNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3O2/c1-6(19-2)3-15-7-4-16-17(5-10(12,13)14)9(18)8(7)11/h4,6,15H,3,5H2,1-2H3.
What are the key properties of 4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 344.13 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 102699013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).