2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole

C15H14N3O2+ — CID 140827949

IUPAC2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole
SMILESCc1nc2c(o1)oc1c(-n3ccc[n+]3C)c(C)ccc12
InChIInChI=1S/C15H14N3O2/c1-9-5-6-11-12-15(19-10(2)16-12)20-14(11)13(9)18-8-4-7-17(18)3/h4-8H,1-3H3/q+1
InChIKeySYIRAJWZHJWMNW-UHFFFAOYSA-N
MW268.30 g/mol
LogP2.81
Rot. Bonds1

About 2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole

2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole (PubChem CID 140827949) has the molecular formula C15H14N3O2+ and a molecular weight of 268.30 g/mol. Its IUPAC name is 2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole.

Molecular Properties

Compound Name2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole
PubChem CID140827949
Molecular FormulaC15H14N3O2+
Molecular Weight268.30 g/mol
Exact Mass268.11
IUPAC Name2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole
SMILESCc1nc2c(o1)oc1c(-n3ccc[n+]3C)c(C)ccc12
InChIInChI=1S/C15H14N3O2/c1-9-5-6-11-12-15(19-10(2)16-12)20-14(11)13(9)18-8-4-7-17(18)3/h4-8H,1-3H3/q+1
InChIKeySYIRAJWZHJWMNW-UHFFFAOYSA-N
XLogP2.81
TPSA47.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole
CID 140827951
5-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2,6-dimethyl-[1]benzofuro[2,3-d][1,3]oxazole;5-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2,6-dimethyl-[1]benzofuro[3,2-d][1,3]oxazole;5-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2,6-dimethyl-[1]benzothiolo[3,2-d][1,3]oxazole;5-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2,3,6-trimethyl-[1]benzofuro[2,3-d]imidazole;2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-d][1,3]oxazole;2,7-dimethyl-6-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole
CID 159643079
5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140827550
1,4-dimethyl-6-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridazin-1-ium;6-(9,10-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridazin-1-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium
CID 157492986
2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 59016991
1-(7-fluoro-2-methyldibenzofuran-3-yl)-2-methylpyrazol-2-ium
CID 153464716
(2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium
CID 159148858
1,2-dimethyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium
CID 170150348
1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium
CID 159804026
1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium
CID 155769678
2-methyl-3-(2-methylpyrazol-2-ium-1-yl)pyridine
CID 123148844
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole?
The IUPAC name of 2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole (CID 140827949) is 2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole.
What is the SMILES notation for 2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole?
The canonical SMILES for 2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole is Cc1nc2c(o1)oc1c(-n3ccc[n+]3C)c(C)ccc12.
What is the InChIKey of 2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole?
The InChIKey is SYIRAJWZHJWMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N3O2/c1-9-5-6-11-12-15(19-10(2)16-12)20-14(11)13(9)18-8-4-7-17(18)3/h4-8H,1-3H3/q+1.
What are the key properties of 2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole?
2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole has a molecular weight of 268.30 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole is sourced from PubChem (CID 140827949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).