5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole

C13H17N3O — CID 12503570

IUPAC5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole
SMILESCN1N2C(c3ccccc3)=NOC2CC1(C)C
InChIInChI=1S/C13H17N3O/c1-13(2)9-11-16(15(13)3)12(14-17-11)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyVBJNCYLQWATASP-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.04
Rot. Bonds1

About 5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole

5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole (PubChem CID 12503570) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole.

Molecular Properties

Compound Name5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole
PubChem CID12503570
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole
SMILESCN1N2C(c3ccccc3)=NOC2CC1(C)C
InChIInChI=1S/C13H17N3O/c1-13(2)9-11-16(15(13)3)12(14-17-11)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyVBJNCYLQWATASP-UHFFFAOYSA-N
XLogP2.04
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.04
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-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
CID 12503561
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-(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
4,8-Dimethyl-3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-2-ene
CID 59929891
N,N-diethyl-5-ethylimino-3-phenyl-1,2,4-oxadiazol-4-amine
CID 70405157
4-tert-Butyl-5-ethynyl-3-phenyl-4,5-dihydro-1,2,4-oxadiazole
CID 71322015
N'-methoxy-N-methyl-N-propylbenzenecarboximidamide
CID 89910918
4,5-dimethyl-3-phenyl-5H-1,2,4-oxadiazole;ethane
CID 143792426

Frequently Asked Questions

What is the IUPAC name of 5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole?
The IUPAC name of 5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole (CID 12503570) is 5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole.
What is the SMILES notation for 5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole?
The canonical SMILES for 5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole is CN1N2C(c3ccccc3)=NOC2CC1(C)C.
What is the InChIKey of 5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole?
The InChIKey is VBJNCYLQWATASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-13(2)9-11-16(15(13)3)12(14-17-11)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3.
What are the key properties of 5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole?
5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole has a molecular weight of 231.30 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole is sourced from PubChem (CID 12503570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).