3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane

C12H22N2O — CID 145288994

IUPAC3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane
SMILESC.Cc1cc(C2CC(C)(C)CCO2)n[nH]1
InChIInChI=1S/C11H18N2O.CH4/c1-8-6-9(13-12-8)10-7-11(2,3)4-5-14-10;/h6,10H,4-5,7H2,1-3H3,(H,12,13);1H4
InChIKeyHXYFOGJGAFXHAJ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.23
Rot. Bonds1

About 3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane

3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane (PubChem CID 145288994) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane.

Molecular Properties

Compound Name3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane
PubChem CID145288994
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane
SMILESC.Cc1cc(C2CC(C)(C)CCO2)n[nH]1
InChIInChI=1S/C11H18N2O.CH4/c1-8-6-9(13-12-8)10-7-11(2,3)4-5-14-10;/h6,10H,4-5,7H2,1-3H3,(H,12,13);1H4
InChIKeyHXYFOGJGAFXHAJ-UHFFFAOYSA-N
XLogP3.23
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane?
The IUPAC name of 3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane (CID 145288994) is 3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane.
What is the SMILES notation for 3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane?
The canonical SMILES for 3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane is C.Cc1cc(C2CC(C)(C)CCO2)n[nH]1.
What is the InChIKey of 3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane?
The InChIKey is HXYFOGJGAFXHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O.CH4/c1-8-6-9(13-12-8)10-7-11(2,3)4-5-14-10;/h6,10H,4-5,7H2,1-3H3,(H,12,13);1H4.
What are the key properties of 3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane?
3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane has a molecular weight of 210.32 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyloxan-2-yl)-5-methyl-1H-pyrazole;methane is sourced from PubChem (CID 145288994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).