6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

C16H17N3O2 — CID 23279707

IUPAC6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCCCCn1nc(-c2ccccc2)c2c(C)onc2c1=O
InChIInChI=1S/C16H17N3O2/c1-3-4-10-19-16(20)15-13(11(2)21-18-15)14(17-19)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3
InChIKeyWEMNJZLMFIAVGQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.16
Rot. Bonds4

About 6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (PubChem CID 23279707) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
PubChem CID23279707
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCCCCn1nc(-c2ccccc2)c2c(C)onc2c1=O
InChIInChI=1S/C16H17N3O2/c1-3-4-10-19-16(20)15-13(11(2)21-18-15)14(17-19)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3
InChIKeyWEMNJZLMFIAVGQ-UHFFFAOYSA-N
XLogP3.16
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (CID 23279707) is 6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is CCCCn1nc(-c2ccccc2)c2c(C)onc2c1=O.
What is the InChIKey of 6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The InChIKey is WEMNJZLMFIAVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-3-4-10-19-16(20)15-13(11(2)21-18-15)14(17-19)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one has a molecular weight of 283.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 23279707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).