3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one

C12H17N3O2 — CID 126666217

IUPAC3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1nn(CCC(C)C)c(=O)c2c(C)noc12
InChIInChI=1S/C12H17N3O2/c1-7(2)5-6-15-12(16)10-8(3)14-17-11(10)9(4)13-15/h7H,5-6H2,1-4H3
InChIKeyQFHXVGCSNFFFDG-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.05
Rot. Bonds3

About 3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one

3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 126666217) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID126666217
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1nn(CCC(C)C)c(=O)c2c(C)noc12
InChIInChI=1S/C12H17N3O2/c1-7(2)5-6-15-12(16)10-8(3)14-17-11(10)9(4)13-15/h7H,5-6H2,1-4H3
InChIKeyQFHXVGCSNFFFDG-UHFFFAOYSA-N
XLogP2.05
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 126666217) is 3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one is Cc1nn(CCC(C)C)c(=O)c2c(C)noc12.
What is the InChIKey of 3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is QFHXVGCSNFFFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7(2)5-6-15-12(16)10-8(3)14-17-11(10)9(4)13-15/h7H,5-6H2,1-4H3.
What are the key properties of 3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one?
3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 235.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 126666217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).