3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one

C20H33N3O4 — CID 91918161

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
SMILESCOCCOC1CCOC2(CCN(C(=O)CCn3nc(C)cc3C)CC2)C1
InChIInChI=1S/C20H33N3O4/c1-16-14-17(2)23(21-16)8-4-19(24)22-9-6-20(7-10-22)15-18(5-11-27-20)26-13-12-25-3/h14,18H,4-13,15H2,1-3H3
InChIKeyGPKBIOPHSWMPNJ-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.09
Rot. Bonds7

About 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one (PubChem CID 91918161) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
PubChem CID91918161
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
SMILESCOCCOC1CCOC2(CCN(C(=O)CCn3nc(C)cc3C)CC2)C1
InChIInChI=1S/C20H33N3O4/c1-16-14-17(2)23(21-16)8-4-19(24)22-9-6-20(7-10-22)15-18(5-11-27-20)26-13-12-25-3/h14,18H,4-13,15H2,1-3H3
InChIKeyGPKBIOPHSWMPNJ-UHFFFAOYSA-N
XLogP2.09
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-1-propanone
CID 91907696
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
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
8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-oxa-8-azaspiro[4.5]decane
CID 56868066
N-cyclopropyl-N-{9-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undec-4-yl}-N'-ethylurea
CID 91919860
2-(3,5-Dimethyl-1H-pyrazol-1-YL)-1-{4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-YL}ethan-1-one
CID 124051652
9-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 124051681
N-({9-[3-(3,5-Dimethyl-1H-pyrazol-1-YL)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-YL}methyl)methanesulfonamide
CID 132340347

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one (CID 91918161) is 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-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-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one is COCCOC1CCOC2(CCN(C(=O)CCn3nc(C)cc3C)CC2)C1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one?
The InChIKey is GPKBIOPHSWMPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-16-14-17(2)23(21-16)8-4-19(24)22-9-6-20(7-10-22)15-18(5-11-27-20)26-13-12-25-3/h14,18H,4-13,15H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one has a molecular weight of 379.50 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one is sourced from PubChem (CID 91918161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).