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

C12H15N3O — CID 12503558

IUPAC5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
SMILESCC1CC2ON=C(c3ccccc3)N2N1C
InChIInChI=1S/C12H15N3O/c1-9-8-11-15(14(9)2)12(13-16-11)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyQODHAOAQKHGNFY-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.65
Rot. Bonds1

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

5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole (PubChem CID 12503558) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole.

Molecular Properties

Compound Name5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
PubChem CID12503558
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
SMILESCC1CC2ON=C(c3ccccc3)N2N1C
InChIInChI=1S/C12H15N3O/c1-9-8-11-15(14(9)2)12(13-16-11)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyQODHAOAQKHGNFY-UHFFFAOYSA-N
XLogP1.65
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
CID 12503561
5,6,6-Trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole
CID 12503570
3-Phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-d][1,2,4]oxadiazole
CID 176436778
1,2,4-Oxadiazole, 4,5-dihydro-4-hydroxy-5-methyl-3-phenyl-
CID 601343
4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole
CID 10751320
(5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 11111859
(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)-5-butyl-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100988990
(5R)-5-butyl-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100988991
(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole
CID 100988995

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole?
The IUPAC name of 5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole (CID 12503558) is 5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole.
What is the SMILES notation for 5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole?
The canonical SMILES for 5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole is CC1CC2ON=C(c3ccccc3)N2N1C.
What is the InChIKey of 5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole?
The InChIKey is QODHAOAQKHGNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-8-11-15(14(9)2)12(13-16-11)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole?
5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole has a molecular weight of 217.27 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole is sourced from PubChem (CID 12503558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).