3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one

C18H29N3O3 — CID 91907696

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
SMILESCOC1CCOC2(CCN(C(=O)CCn3nc(C)cc3C)CC2)C1
InChIInChI=1S/C18H29N3O3/c1-14-12-15(2)21(19-14)8-4-17(22)20-9-6-18(7-10-20)13-16(23-3)5-11-24-18/h12,16H,4-11,13H2,1-3H3
InChIKeyPAQZKAGLJHTCPT-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.08
Rot. Bonds4

About 3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one (PubChem CID 91907696) 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-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
PubChem CID91907696
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
SMILESCOC1CCOC2(CCN(C(=O)CCn3nc(C)cc3C)CC2)C1
InChIInChI=1S/C18H29N3O3/c1-14-12-15(2)21(19-14)8-4-17(22)20-9-6-18(7-10-20)13-16(23-3)5-11-24-18/h12,16H,4-11,13H2,1-3H3
InChIKeyPAQZKAGLJHTCPT-UHFFFAOYSA-N
XLogP2.08
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-propylpiperidin-3-yl}methanol
CID 70781585
1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-propanone
CID 91907712
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-isopropylpiperazino)-1-oxa-9-azaspiro[5.5]undec-9-yl]-1-ethanone
CID 91912118
(1,3-dimethyl-1H-pyrazol-5-yl)(4-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methanone
CID 91917948
9-(1,3-Dimethyl-1H-pyrazole-5-carbonyl)-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane
CID 91918116
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl]-1-propanone
CID 91918161
1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undec-9-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-propanone
CID 91919113
rac-(4aS,6aS,10aS,10bS)-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]decahydro-1H,10aH-dipyrano[4,3-b:4',3'-d]pyridin-10a-ol
CID 119071245
2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 164641907
1-[4-[2-(Cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 132445048
9-[[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 136563914
rel-(1R,5R)-7-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-1-methoxy-7-azaspiro[4.5]decane
CID 164695123

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one (CID 91907696) is 3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one is COC1CCOC2(CCN(C(=O)CCn3nc(C)cc3C)CC2)C1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?
The InChIKey is PAQZKAGLJHTCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14-12-15(2)21(19-14)8-4-17(22)20-9-6-18(7-10-20)13-16(23-3)5-11-24-18/h12,16H,4-11,13H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one has a molecular weight of 335.45 g/mol, XLogP of 2.08, 4 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-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one is sourced from PubChem (CID 91907696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).