1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole

C12H18N2O2 — CID 79919152

IUPAC1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole
SMILESCc1ccn(C2CCOC3(CCOC3)C2)n1
InChIInChI=1S/C12H18N2O2/c1-10-2-5-14(13-10)11-3-6-16-12(8-11)4-7-15-9-12/h2,5,11H,3-4,6-9H2,1H3
InChIKeyOEBRPNALGUOOQH-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.70
Rot. Bonds1

About 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole

1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole (PubChem CID 79919152) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole.

Molecular Properties

Compound Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole
PubChem CID79919152
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole
SMILESCc1ccn(C2CCOC3(CCOC3)C2)n1
InChIInChI=1S/C12H18N2O2/c1-10-2-5-14(13-10)11-3-6-16-12(8-11)4-7-15-9-12/h2,5,11H,3-4,6-9H2,1H3
InChIKeyOEBRPNALGUOOQH-UHFFFAOYSA-N
XLogP1.70
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole?
The IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole (CID 79919152) is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole.
What is the SMILES notation for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole?
The canonical SMILES for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole is Cc1ccn(C2CCOC3(CCOC3)C2)n1.
What is the InChIKey of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole?
The InChIKey is OEBRPNALGUOOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-10-2-5-14(13-10)11-3-6-16-12(8-11)4-7-15-9-12/h2,5,11H,3-4,6-9H2,1H3.
What are the key properties of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole?
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole has a molecular weight of 222.29 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylpyrazole is sourced from PubChem (CID 79919152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).