6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one

C13H16N2O2 — CID 57314163

IUPAC6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one
SMILESCC1(C)NN2C(OCC2c2ccccc2)C1=O
InChIInChI=1S/C13H16N2O2/c1-13(2)11(16)12-15(14-13)10(8-17-12)9-6-4-3-5-7-9/h3-7,10,12,14H,8H2,1-2H3
InChIKeyYMCVXIQKKXHCMQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.25
Rot. Bonds1

About 6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one

6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one (PubChem CID 57314163) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one.

Molecular Properties

Compound Name6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one
PubChem CID57314163
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one
SMILESCC1(C)NN2C(OCC2c2ccccc2)C1=O
InChIInChI=1S/C13H16N2O2/c1-13(2)11(16)12-15(14-13)10(8-17-12)9-6-4-3-5-7-9/h3-7,10,12,14H,8H2,1-2H3
InChIKeyYMCVXIQKKXHCMQ-UHFFFAOYSA-N
XLogP1.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one?
The IUPAC name of 6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one (CID 57314163) is 6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one.
What is the SMILES notation for 6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one?
The canonical SMILES for 6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one is CC1(C)NN2C(OCC2c2ccccc2)C1=O.
What is the InChIKey of 6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one?
The InChIKey is YMCVXIQKKXHCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2)11(16)12-15(14-13)10(8-17-12)9-6-4-3-5-7-9/h3-7,10,12,14H,8H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one?
6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one has a molecular weight of 232.28 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-phenyl-2,3,5,7a-tetrahydropyrazolo[5,1-b][1,3]oxazol-7-one is sourced from PubChem (CID 57314163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).