3-(2,2-dimethylpropoxy)-1-methylpyrazole

C9H16N2O — CID 121263536

IUPAC3-(2,2-dimethylpropoxy)-1-methylpyrazole
SMILESCn1ccc(OCC(C)(C)C)n1
InChIInChI=1S/C9H16N2O/c1-9(2,3)7-12-8-5-6-11(4)10-8/h5-6H,7H2,1-4H3
InChIKeyYBKRZBNYRVCWDR-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.85
Rot. Bonds2

About 3-(2,2-dimethylpropoxy)-1-methylpyrazole

3-(2,2-dimethylpropoxy)-1-methylpyrazole (PubChem CID 121263536) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(2,2-dimethylpropoxy)-1-methylpyrazole.

Molecular Properties

Compound Name3-(2,2-dimethylpropoxy)-1-methylpyrazole
PubChem CID121263536
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-(2,2-dimethylpropoxy)-1-methylpyrazole
SMILESCn1ccc(OCC(C)(C)C)n1
InChIInChI=1S/C9H16N2O/c1-9(2,3)7-12-8-5-6-11(4)10-8/h5-6H,7H2,1-4H3
InChIKeyYBKRZBNYRVCWDR-UHFFFAOYSA-N
XLogP1.85
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropoxy)-1-methylpyrazole?
The IUPAC name of 3-(2,2-dimethylpropoxy)-1-methylpyrazole (CID 121263536) is 3-(2,2-dimethylpropoxy)-1-methylpyrazole.
What is the SMILES notation for 3-(2,2-dimethylpropoxy)-1-methylpyrazole?
The canonical SMILES for 3-(2,2-dimethylpropoxy)-1-methylpyrazole is Cn1ccc(OCC(C)(C)C)n1.
What is the InChIKey of 3-(2,2-dimethylpropoxy)-1-methylpyrazole?
The InChIKey is YBKRZBNYRVCWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(2,3)7-12-8-5-6-11(4)10-8/h5-6H,7H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropoxy)-1-methylpyrazole?
3-(2,2-dimethylpropoxy)-1-methylpyrazole has a molecular weight of 168.24 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropoxy)-1-methylpyrazole is sourced from PubChem (CID 121263536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).