3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole

C16H22N2O3 — CID 142729648

IUPAC3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole
SMILESC1=C(c2ccn(C3CCCCO3)n2)CCC2(C1)OCCO2
InChIInChI=1S/C16H22N2O3/c1-2-10-19-15(3-1)18-9-6-14(17-18)13-4-7-16(8-5-13)20-11-12-21-16/h4,6,9,15H,1-3,5,7-8,10-12H2
InChIKeyGSUNDUIKNZQSHU-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.89
Rot. Bonds2

About 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole

3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole (PubChem CID 142729648) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole
PubChem CID142729648
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole
SMILESC1=C(c2ccn(C3CCCCO3)n2)CCC2(C1)OCCO2
InChIInChI=1S/C16H22N2O3/c1-2-10-19-15(3-1)18-9-6-14(17-18)13-4-7-16(8-5-13)20-11-12-21-16/h4,6,9,15H,1-3,5,7-8,10-12H2
InChIKeyGSUNDUIKNZQSHU-UHFFFAOYSA-N
XLogP2.89
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole (CID 142729648) is 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole is C1=C(c2ccn(C3CCCCO3)n2)CCC2(C1)OCCO2.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole?
The InChIKey is GSUNDUIKNZQSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-10-19-15(3-1)18-9-6-14(17-18)13-4-7-16(8-5-13)20-11-12-21-16/h4,6,9,15H,1-3,5,7-8,10-12H2.
What are the key properties of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole?
3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole has a molecular weight of 290.36 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 142729648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).