1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone

C16H24N2O3 — CID 105116648

IUPAC1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H24N2O3/c1-11-14(12(2)18(3)17-11)15(19)13-4-7-21-16(10-13)5-8-20-9-6-16/h13H,4-10H2,1-3H3
InChIKeyBCBSWYMHVDLLPR-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.20
Rot. Bonds2

About 1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone

1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 105116648) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID105116648
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H24N2O3/c1-11-14(12(2)18(3)17-11)15(19)13-4-7-21-16(10-13)5-8-20-9-6-16/h13H,4-10H2,1-3H3
InChIKeyBCBSWYMHVDLLPR-UHFFFAOYSA-N
XLogP2.20
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 105116648) is 1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for 1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for 1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is BCBSWYMHVDLLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-14(12(2)18(3)17-11)15(19)13-4-7-21-16(10-13)5-8-20-9-6-16/h13H,4-10H2,1-3H3.
What are the key properties of 1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone?
1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 292.38 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 105116648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).