5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole

C17H17N3O — CID 12503561

IUPAC5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
SMILESCN1C(c2ccccc2)CC2ON=C(c3ccccc3)N21
InChIInChI=1S/C17H17N3O/c1-19-15(13-8-4-2-5-9-13)12-16-20(19)17(18-21-16)14-10-6-3-7-11-14/h2-11,15-16H,12H2,1H3
InChIKeyWUTHTOQDVMSOKX-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.00
Rot. Bonds2

About 5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole

5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole (PubChem CID 12503561) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole.

Molecular Properties

Compound Name5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
PubChem CID12503561
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
SMILESCN1C(c2ccccc2)CC2ON=C(c3ccccc3)N21
InChIInChI=1S/C17H17N3O/c1-19-15(13-8-4-2-5-9-13)12-16-20(19)17(18-21-16)14-10-6-3-7-11-14/h2-11,15-16H,12H2,1H3
InChIKeyWUTHTOQDVMSOKX-UHFFFAOYSA-N
XLogP3.00
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
CID 12503558
5,6,6-Trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole
CID 12503570
(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988970
(5S)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100988984
(5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100988985
(5S)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988986
(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988987
(5S)-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988992
(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988997
5-Benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 90444101
(5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole
CID 10861460
(6R,7aR)-5,6-dimethyl-3,7a-diphenyl-6,7-dihydropyrazolo[1,5-d][1,2,4]oxadiazole
CID 12503556

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole?
The IUPAC name of 5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole (CID 12503561) is 5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole.
What is the SMILES notation for 5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole?
The canonical SMILES for 5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole is CN1C(c2ccccc2)CC2ON=C(c3ccccc3)N21.
What is the InChIKey of 5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole?
The InChIKey is WUTHTOQDVMSOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-19-15(13-8-4-2-5-9-13)12-16-20(19)17(18-21-16)14-10-6-3-7-11-14/h2-11,15-16H,12H2,1H3.
What are the key properties of 5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole?
5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole has a molecular weight of 279.34 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole is sourced from PubChem (CID 12503561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).