1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole

C12H16N2O4 — CID 56696205

IUPAC1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole
SMILESCC1(C)OC2OC3C(OCC3n3cccn3)C2O1
InChIInChI=1S/C12H16N2O4/c1-12(2)17-10-9-8(16-11(10)18-12)7(6-15-9)14-5-3-4-13-14/h3-5,7-11H,6H2,1-2H3
InChIKeyLBVTVCNTZCAHSI-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.70
Rot. Bonds1

About 1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole

1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole (PubChem CID 56696205) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole.

Molecular Properties

Compound Name1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole
PubChem CID56696205
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole
SMILESCC1(C)OC2OC3C(OCC3n3cccn3)C2O1
InChIInChI=1S/C12H16N2O4/c1-12(2)17-10-9-8(16-11(10)18-12)7(6-15-9)14-5-3-4-13-14/h3-5,7-11H,6H2,1-2H3
InChIKeyLBVTVCNTZCAHSI-UHFFFAOYSA-N
XLogP0.70
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole?
The IUPAC name of 1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole (CID 56696205) is 1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole.
What is the SMILES notation for 1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole?
The canonical SMILES for 1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole is CC1(C)OC2OC3C(OCC3n3cccn3)C2O1.
What is the InChIKey of 1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole?
The InChIKey is LBVTVCNTZCAHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2)17-10-9-8(16-11(10)18-12)7(6-15-9)14-5-3-4-13-14/h3-5,7-11H,6H2,1-2H3.
What are the key properties of 1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole?
1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole has a molecular weight of 252.27 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)pyrazole is sourced from PubChem (CID 56696205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).