1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol

C13H22N2O2 — CID 55108887

IUPAC1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol
SMILESCc1nn(CC2CCOCC2)c(C)c1C(C)O
InChIInChI=1S/C13H22N2O2/c1-9-13(11(3)16)10(2)15(14-9)8-12-4-6-17-7-5-12/h11-12,16H,4-8H2,1-3H3
InChIKeyAZETXMZLTMVRNK-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.98
Rot. Bonds3

About 1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol

1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol (PubChem CID 55108887) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol
PubChem CID55108887
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol
SMILESCc1nn(CC2CCOCC2)c(C)c1C(C)O
InChIInChI=1S/C13H22N2O2/c1-9-13(11(3)16)10(2)15(14-9)8-12-4-6-17-7-5-12/h11-12,16H,4-8H2,1-3H3
InChIKeyAZETXMZLTMVRNK-UHFFFAOYSA-N
XLogP1.98
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol?
The IUPAC name of 1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol (CID 55108887) is 1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol.
What is the SMILES notation for 1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol?
The canonical SMILES for 1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol is Cc1nn(CC2CCOCC2)c(C)c1C(C)O.
What is the InChIKey of 1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol?
The InChIKey is AZETXMZLTMVRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9-13(11(3)16)10(2)15(14-9)8-12-4-6-17-7-5-12/h11-12,16H,4-8H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol?
1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol has a molecular weight of 238.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol is sourced from PubChem (CID 55108887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).