1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone

C10H16N2O2 — CID 121251302

IUPAC1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone
SMILESCC(=O)n1ccc(OCC(C)(C)C)n1
InChIInChI=1S/C10H16N2O2/c1-8(13)12-6-5-9(11-12)14-7-10(2,3)4/h5-6H,7H2,1-4H3
InChIKeyLWALYSISPXQGHF-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.97
Rot. Bonds2

About 1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone

1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone (PubChem CID 121251302) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone
PubChem CID121251302
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone
SMILESCC(=O)n1ccc(OCC(C)(C)C)n1
InChIInChI=1S/C10H16N2O2/c1-8(13)12-6-5-9(11-12)14-7-10(2,3)4/h5-6H,7H2,1-4H3
InChIKeyLWALYSISPXQGHF-UHFFFAOYSA-N
XLogP1.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone (CID 121251302) is 1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone is CC(=O)n1ccc(OCC(C)(C)C)n1.
What is the InChIKey of 1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone?
The InChIKey is LWALYSISPXQGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-8(13)12-6-5-9(11-12)14-7-10(2,3)4/h5-6H,7H2,1-4H3.
What are the key properties of 1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone?
1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone has a molecular weight of 196.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone is sourced from PubChem (CID 121251302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).