4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one

C18H14F3N3O — CID 69102345

IUPAC4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one
SMILESCc1ccc(-c2c(C)n[nH]c(=O)c2-c2cc(F)c(F)cc2F)nc1C
InChIInChI=1S/C18H14F3N3O/c1-8-4-5-15(22-9(8)2)16-10(3)23-24-18(25)17(16)11-6-13(20)14(21)7-12(11)19/h4-7H,1-3H3,(H,24,25)
InChIKeyXLOFFIZKIHPEJR-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.84
Rot. Bonds2

About 4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one

4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one (PubChem CID 69102345) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one
PubChem CID69102345
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one
SMILESCc1ccc(-c2c(C)n[nH]c(=O)c2-c2cc(F)c(F)cc2F)nc1C
InChIInChI=1S/C18H14F3N3O/c1-8-4-5-15(22-9(8)2)16-10(3)23-24-18(25)17(16)11-6-13(20)14(21)7-12(11)19/h4-7H,1-3H3,(H,24,25)
InChIKeyXLOFFIZKIHPEJR-UHFFFAOYSA-N
XLogP3.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one (CID 69102345) is 4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one is Cc1ccc(-c2c(C)n[nH]c(=O)c2-c2cc(F)c(F)cc2F)nc1C.
What is the InChIKey of 4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one?
The InChIKey is XLOFFIZKIHPEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c1-8-4-5-15(22-9(8)2)16-10(3)23-24-18(25)17(16)11-6-13(20)14(21)7-12(11)19/h4-7H,1-3H3,(H,24,25).
What are the key properties of 4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one?
4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one has a molecular weight of 345.32 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-2-pyridinyl)-3-methyl-5-(2,4,5-trifluorophenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 69102345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).