6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one

C17H17F3N4O3 — CID 157428413

IUPAC6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILESCCCCCc1ccc(Cc2nc3nonc3[nH]c2=O)c(OC(F)(F)F)c1
InChIInChI=1S/C17H17F3N4O3/c1-2-3-4-5-10-6-7-11(13(8-10)26-17(18,19)20)9-12-16(25)22-15-14(21-12)23-27-24-15/h6-8H,2-5,9H2,1H3,(H,22,24,25)
InChIKeyBQFWFWXIZXBQCO-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.53
Rot. Bonds7

About 6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one

6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one (PubChem CID 157428413) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is 6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one.

Molecular Properties

Compound Name6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
PubChem CID157428413
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILESCCCCCc1ccc(Cc2nc3nonc3[nH]c2=O)c(OC(F)(F)F)c1
InChIInChI=1S/C17H17F3N4O3/c1-2-3-4-5-10-6-7-11(13(8-10)26-17(18,19)20)9-12-16(25)22-15-14(21-12)23-27-24-15/h6-8H,2-5,9H2,1H3,(H,22,24,25)
InChIKeyBQFWFWXIZXBQCO-UHFFFAOYSA-N
XLogP3.53
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-6-[(4-pentylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
CID 159423102
2-(2,5-dioctylphenoxy)propane-2-sulfonic acid
CID 101315707
calcium 2-[(2-oxido-4-pentylphenyl)methyl]-5-pentylphenolate
CID 101275827
1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139872240
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
calcium 2-[(2-oxido-4-undecylphenyl)methyl]-5-undecylphenolate
CID 101275866
calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate
CID 101275911
2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine
CID 139873979
4-hexyl-2-methoxy-1-(trifluoromethyl)benzene
CID 90733301
7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one
CID 153305956
trimethyl-(6-pentylnaphthalen-2-yl)silane
CID 132535559

Frequently Asked Questions

What is the IUPAC name of 6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one?
The IUPAC name of 6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one (CID 157428413) is 6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one.
What is the SMILES notation for 6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one?
The canonical SMILES for 6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one is CCCCCc1ccc(Cc2nc3nonc3[nH]c2=O)c(OC(F)(F)F)c1.
What is the InChIKey of 6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one?
The InChIKey is BQFWFWXIZXBQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c1-2-3-4-5-10-6-7-11(13(8-10)26-17(18,19)20)9-12-16(25)22-15-14(21-12)23-27-24-15/h6-8H,2-5,9H2,1H3,(H,22,24,25).
What are the key properties of 6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one?
6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one has a molecular weight of 382.34 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-pentyl-2-(trifluoromethoxy)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one is sourced from PubChem (CID 157428413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).