3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one

C9H11F3N2O — CID 171493074

IUPAC3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(C(F)(F)F)c1CC
InChIInChI=1S/C9H11F3N2O/c1-3-5-6(4-2)13-14-8(15)7(5)9(10,11)12/h3-4H2,1-2H3,(H,14,15)
InChIKeyULMJVZJUETVQKK-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.91
Rot. Bonds2

About 3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one

3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493074) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171493074
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(C(F)(F)F)c1CC
InChIInChI=1S/C9H11F3N2O/c1-3-5-6(4-2)13-14-8(15)7(5)9(10,11)12/h3-4H2,1-2H3,(H,14,15)
InChIKeyULMJVZJUETVQKK-UHFFFAOYSA-N
XLogP1.91
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493074) is 3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one is CCc1n[nH]c(=O)c(C(F)(F)F)c1CC.
What is the InChIKey of 3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is ULMJVZJUETVQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-3-5-6(4-2)13-14-8(15)7(5)9(10,11)12/h3-4H2,1-2H3,(H,14,15).
What are the key properties of 3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 220.19 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).