2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one

C6H5F3N2O2 — CID 175776896

IUPAC2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)ccnn1CO
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)4-1-2-10-11(3-12)5(4)13/h1-2,12H,3H2
InChIKeyMNHGVOSWMQTTOD-UHFFFAOYSA-N
MW194.11 g/mol
LogP0.21
Rot. Bonds1

About 2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one

2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 175776896) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one
PubChem CID175776896
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)ccnn1CO
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)4-1-2-10-11(3-12)5(4)13/h1-2,12H,3H2
InChIKeyMNHGVOSWMQTTOD-UHFFFAOYSA-N
XLogP0.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one (CID 175776896) is 2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one is O=c1c(C(F)(F)F)ccnn1CO.
What is the InChIKey of 2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is MNHGVOSWMQTTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c7-6(8,9)4-1-2-10-11(3-12)5(4)13/h1-2,12H,3H2.
What are the key properties of 2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one?
2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 194.11 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 175776896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).