1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone

C13H22N2O2 — CID 112591651

IUPAC1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(CCOC(C)(C)C)c1C
InChIInChI=1S/C13H22N2O2/c1-9-12(11(3)16)10(2)15(14-9)7-8-17-13(4,5)6/h7-8H2,1-6H3
InChIKeyVOVSXTMDUZUKOK-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.52
Rot. Bonds4

About 1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone

1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone (PubChem CID 112591651) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone
PubChem CID112591651
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(CCOC(C)(C)C)c1C
InChIInChI=1S/C13H22N2O2/c1-9-12(11(3)16)10(2)15(14-9)7-8-17-13(4,5)6/h7-8H2,1-6H3
InChIKeyVOVSXTMDUZUKOK-UHFFFAOYSA-N
XLogP2.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone (CID 112591651) is 1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone is CC(=O)c1c(C)nn(CCOC(C)(C)C)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone?
The InChIKey is VOVSXTMDUZUKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9-12(11(3)16)10(2)15(14-9)7-8-17-13(4,5)6/h7-8H2,1-6H3.
What are the key properties of 1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone?
1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone has a molecular weight of 238.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 112591651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).