3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one

C18H29N3O3 — CID 91915829

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
SMILESCOCC1CN(C(=O)CCn2nc(C)cc2C)CC12CCOCC2
InChIInChI=1S/C18H29N3O3/c1-14-10-15(2)21(19-14)7-4-17(22)20-11-16(12-23-3)18(13-20)5-8-24-9-6-18/h10,16H,4-9,11-13H2,1-3H3
InChIKeyLVXPNDBIAGPAAC-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.79
Rot. Bonds5

About 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one (PubChem CID 91915829) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
PubChem CID91915829
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
SMILESCOCC1CN(C(=O)CCn2nc(C)cc2C)CC12CCOCC2
InChIInChI=1S/C18H29N3O3/c1-14-10-15(2)21(19-14)7-4-17(22)20-11-16(12-23-3)18(13-20)5-8-24-9-6-18/h10,16H,4-9,11-13H2,1-3H3
InChIKeyLVXPNDBIAGPAAC-UHFFFAOYSA-N
XLogP1.79
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one (CID 91915829) is 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one is COCC1CN(C(=O)CCn2nc(C)cc2C)CC12CCOCC2.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one?
The InChIKey is LVXPNDBIAGPAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14-10-15(2)21(19-14)7-4-17(22)20-11-16(12-23-3)18(13-20)5-8-24-9-6-18/h10,16H,4-9,11-13H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one has a molecular weight of 335.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one is sourced from PubChem (CID 91915829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).