6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one

C15H16N4O2 — CID 159462999

IUPAC6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILESCC(C)(C)c1cccc(Cc2nc3nonc3[nH]c2=O)c1
InChIInChI=1S/C15H16N4O2/c1-15(2,3)10-6-4-5-9(7-10)8-11-14(20)17-13-12(16-11)18-21-19-13/h4-7H,8H2,1-3H3,(H,17,19,20)
InChIKeyPVJMPVJGWSWRSQ-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.19
Rot. Bonds2

About 6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one

6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one (PubChem CID 159462999) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one.

Molecular Properties

Compound Name6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
PubChem CID159462999
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILESCC(C)(C)c1cccc(Cc2nc3nonc3[nH]c2=O)c1
InChIInChI=1S/C15H16N4O2/c1-15(2,3)10-6-4-5-9(7-10)8-11-14(20)17-13-12(16-11)18-21-19-13/h4-7H,8H2,1-3H3,(H,17,19,20)
InChIKeyPVJMPVJGWSWRSQ-UHFFFAOYSA-N
XLogP2.19
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one?
The IUPAC name of 6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one (CID 159462999) is 6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one.
What is the SMILES notation for 6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one?
The canonical SMILES for 6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one is CC(C)(C)c1cccc(Cc2nc3nonc3[nH]c2=O)c1.
What is the InChIKey of 6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one?
The InChIKey is PVJMPVJGWSWRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-15(2,3)10-6-4-5-9(7-10)8-11-14(20)17-13-12(16-11)18-21-19-13/h4-7H,8H2,1-3H3,(H,17,19,20).
What are the key properties of 6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one?
6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one has a molecular weight of 284.32 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-tert-butylphenyl)methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one is sourced from PubChem (CID 159462999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).