2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one

C16H15F3N4O — CID 18717281

IUPAC2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one
SMILES[C-]#[N+]c1cc(C)c(-n2nc(CCC)c(C(F)(F)F)cc2=O)nc1C
InChIInChI=1S/C16H15F3N4O/c1-5-6-12-11(16(17,18)19)8-14(24)23(22-12)15-9(2)7-13(20-4)10(3)21-15/h7-8H,5-6H2,1-3H3
InChIKeyLPEIZUZXGYSEFF-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.77
Rot. Bonds3

About 2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one

2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 18717281) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is 2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one
PubChem CID18717281
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one
SMILES[C-]#[N+]c1cc(C)c(-n2nc(CCC)c(C(F)(F)F)cc2=O)nc1C
InChIInChI=1S/C16H15F3N4O/c1-5-6-12-11(16(17,18)19)8-14(24)23(22-12)15-9(2)7-13(20-4)10(3)21-15/h7-8H,5-6H2,1-3H3
InChIKeyLPEIZUZXGYSEFF-UHFFFAOYSA-N
XLogP3.77
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one (CID 18717281) is 2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one is [C-]#[N+]c1cc(C)c(-n2nc(CCC)c(C(F)(F)F)cc2=O)nc1C.
What is the InChIKey of 2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is LPEIZUZXGYSEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c1-5-6-12-11(16(17,18)19)8-14(24)23(22-12)15-9(2)7-13(20-4)10(3)21-15/h7-8H,5-6H2,1-3H3.
What are the key properties of 2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one?
2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 336.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-6-propyl-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 18717281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).