1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid

C20H28N2O5S — CID 162316433

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid
SMILESCc1cc(C)n(C2CCC3(CC2)OCCO3)n1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H20N2O2.C7H8O3S/c1-10-9-11(2)15(14-10)12-3-5-13(6-4-12)16-7-8-17-13;1-6-2-4-7(5-3-6)11(8,9)10/h9,12H,3-8H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyMAPDVBSGWIBXGF-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.60
Rot. Bonds2

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid

1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid (PubChem CID 162316433) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid
PubChem CID162316433
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid
SMILESCc1cc(C)n(C2CCC3(CC2)OCCO3)n1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H20N2O2.C7H8O3S/c1-10-9-11(2)15(14-10)12-3-5-13(6-4-12)16-7-8-17-13;1-6-2-4-7(5-3-6)11(8,9)10/h9,12H,3-8H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyMAPDVBSGWIBXGF-UHFFFAOYSA-N
XLogP3.60
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid (CID 162316433) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid is Cc1cc(C)n(C2CCC3(CC2)OCCO3)n1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid?
The InChIKey is MAPDVBSGWIBXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.C7H8O3S/c1-10-9-11(2)15(14-10)12-3-5-13(6-4-12)16-7-8-17-13;1-6-2-4-7(5-3-6)11(8,9)10/h9,12H,3-8H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid has a molecular weight of 408.52 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethylpyrazole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 162316433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).