Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4,6-trimethyl-

C8H9N3O2 — CID 33024

IUPAC3,4,6-trimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCC1=C2C(=NN(C(=O)C2=NO1)C)C
InChIInChI=1S/C8H9N3O2/c1-4-6-5(2)13-10-7(6)8(12)11(3)9-4/h1-3H3
InChIKeyGWVOLGIOVUXWAJ-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.40
Rot. Bonds

About Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4,6-trimethyl-

Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4,6-trimethyl- (PubChem CID 33024) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 3,4,6-trimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound NameIsoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4,6-trimethyl-
PubChem CID33024
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name3,4,6-trimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCC1=C2C(=NN(C(=O)C2=NO1)C)C
InChIInChI=1S/C8H9N3O2/c1-4-6-5(2)13-10-7(6)8(12)11(3)9-4/h1-3H3
InChIKeyGWVOLGIOVUXWAJ-UHFFFAOYSA-N
XLogP0.40
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity277

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4-dimethyl-
CID 27538
Isoxazolo(3,4-d)pyridazin-7(6H)-one, 6-(2-(dimethylamino)ethyl)-3,4-dimethyl-
CID 3039781
Isoxazolo(3,4-d)pyridazin-7(6H)-one, 6-(2-(diethylamino)ethyl)-3,4-dimethyl-
CID 3039782
3-(3,4-dimethyl-7-oxoisoxazolo[3,4-d]pyridazin-6(7H)-yl)propanoic acid
CID 10681338
4-(3,4-Dimethyl-7-oxo-7H-isoxazolo[3,4-d]pyridazin-6-yl)-butyric acid
CID 10682160
(3,4-Dimethyl-7-oxo-7H-isoxazolo[3,4-d]pyridazin-6-yl)-acetic acid
CID 10822956
6-[[Cyclopropyl(2-methylpropyl)amino]methyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 47093449
N-cyclopentyl-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 19589831
N-cyclohexyl-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 19589872
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 45804040
1-(4-Acetyl-1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 51075305
2-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 53502295

Frequently Asked Questions

What is the IUPAC name of Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4,6-trimethyl-?
The IUPAC name of Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4,6-trimethyl- (CID 33024) is 3,4,6-trimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4,6-trimethyl-?
The canonical SMILES for Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4,6-trimethyl- is CC1=C2C(=NN(C(=O)C2=NO1)C)C.
What is the InChIKey of Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4,6-trimethyl-?
The InChIKey is GWVOLGIOVUXWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-4-6-5(2)13-10-7(6)8(12)11(3)9-4/h1-3H3.
What are the key properties of Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4,6-trimethyl-?
Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4,6-trimethyl- has a molecular weight of 179.18 g/mol, XLogP of 0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4,6-trimethyl- is sourced from PubChem (CID 33024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).