2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one

C15H16BrF2N3O — CID 18717252

IUPAC2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one
SMILESCCc1nn(-c2nc(C)c(Br)cc2C)c(=O)cc1C(C)(F)F
InChIInChI=1S/C15H16BrF2N3O/c1-5-12-10(15(4,17)18)7-13(22)21(20-12)14-8(2)6-11(16)9(3)19-14/h6-7H,5H2,1-4H3
InChIKeyIKMKUUDFHAHPPR-UHFFFAOYSA-N
MW372.21 g/mol
LogP3.68
Rot. Bonds3

About 2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one

2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one (PubChem CID 18717252) has the molecular formula C15H16BrF2N3O and a molecular weight of 372.21 g/mol. Its IUPAC name is 2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one.

Molecular Properties

Compound Name2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one
PubChem CID18717252
Molecular FormulaC15H16BrF2N3O
Molecular Weight372.21 g/mol
Exact Mass371.04
IUPAC Name2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one
SMILESCCc1nn(-c2nc(C)c(Br)cc2C)c(=O)cc1C(C)(F)F
InChIInChI=1S/C15H16BrF2N3O/c1-5-12-10(15(4,17)18)7-13(22)21(20-12)14-8(2)6-11(16)9(3)19-14/h6-7H,5H2,1-4H3
InChIKeyIKMKUUDFHAHPPR-UHFFFAOYSA-N
XLogP3.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one?
The IUPAC name of 2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one (CID 18717252) is 2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one.
What is the SMILES notation for 2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one?
The canonical SMILES for 2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one is CCc1nn(-c2nc(C)c(Br)cc2C)c(=O)cc1C(C)(F)F.
What is the InChIKey of 2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one?
The InChIKey is IKMKUUDFHAHPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2N3O/c1-5-12-10(15(4,17)18)7-13(22)21(20-12)14-8(2)6-11(16)9(3)19-14/h6-7H,5H2,1-4H3.
What are the key properties of 2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one?
2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one has a molecular weight of 372.21 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-ethylpyridazin-3-one is sourced from PubChem (CID 18717252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).