4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one

C17H27N3O2 — CID 56868066

IUPAC4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCC3(CCCO3)CC2)n1
InChIInChI=1S/C17H27N3O2/c1-14-13-15(2)20(18-14)9-3-5-16(21)19-10-7-17(8-11-19)6-4-12-22-17/h13H,3-12H2,1-2H3
InChIKeyLOEFECWGHIFDRD-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.45
Rot. Bonds4

About 4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one

4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one (PubChem CID 56868066) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
PubChem CID56868066
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCC3(CCCO3)CC2)n1
InChIInChI=1S/C17H27N3O2/c1-14-13-15(2)20(18-14)9-3-5-16(21)19-10-7-17(8-11-19)6-4-12-22-17/h13H,3-12H2,1-2H3
InChIKeyLOEFECWGHIFDRD-UHFFFAOYSA-N
XLogP2.45
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one (CID 56868066) is 4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one is Cc1cc(C)n(CCCC(=O)N2CCC3(CCCO3)CC2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one?
The InChIKey is LOEFECWGHIFDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-14-13-15(2)20(18-14)9-3-5-16(21)19-10-7-17(8-11-19)6-4-12-22-17/h13H,3-12H2,1-2H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one?
4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one has a molecular weight of 305.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)butan-1-one is sourced from PubChem (CID 56868066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).