5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole

C12H20N2O2 — CID 141187687

IUPAC5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1C1COC(C)(C)OC1
InChIInChI=1S/C12H20N2O2/c1-5-14-11(6-9(2)13-14)10-7-15-12(3,4)16-8-10/h6,10H,5,7-8H2,1-4H3
InChIKeyVPKLWJFEXILHPU-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.08
Rot. Bonds2

About 5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole

5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole (PubChem CID 141187687) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole
PubChem CID141187687
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1C1COC(C)(C)OC1
InChIInChI=1S/C12H20N2O2/c1-5-14-11(6-9(2)13-14)10-7-15-12(3,4)16-8-10/h6,10H,5,7-8H2,1-4H3
InChIKeyVPKLWJFEXILHPU-UHFFFAOYSA-N
XLogP2.08
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole (CID 141187687) is 5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole is CCn1nc(C)cc1C1COC(C)(C)OC1.
What is the InChIKey of 5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole?
The InChIKey is VPKLWJFEXILHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-14-11(6-9(2)13-14)10-7-15-12(3,4)16-8-10/h6,10H,5,7-8H2,1-4H3.
What are the key properties of 5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole?
5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole has a molecular weight of 224.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-1,3-dioxan-5-yl)-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 141187687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).