(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone

C16H25N3O3 — CID 131653575

IUPAC(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCOC1C2CCC1N(C(=O)c1cc(C)nn1CC)CCO2
InChIInChI=1S/C16H25N3O3/c1-4-19-13(10-11(3)17-19)16(20)18-8-9-22-14-7-6-12(18)15(14)21-5-2/h10,12,14-15H,4-9H2,1-3H3
InChIKeyAECIZIOIJMGQRG-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.62
Rot. Bonds4

About (9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone

(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone (PubChem CID 131653575) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
PubChem CID131653575
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCOC1C2CCC1N(C(=O)c1cc(C)nn1CC)CCO2
InChIInChI=1S/C16H25N3O3/c1-4-19-13(10-11(3)17-19)16(20)18-8-9-22-14-7-6-12(18)15(14)21-5-2/h10,12,14-15H,4-9H2,1-3H3
InChIKeyAECIZIOIJMGQRG-UHFFFAOYSA-N
XLogP1.62
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 97365911
[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 97485557
(2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95292643
[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
CID 98811849
[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
CID 98811848
(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811866
ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-2-carboxylate
CID 78991936
2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811817
[(1S,6S,9R)-9-(cyclopropylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 98811994
1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811860
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241
[2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 81210351

Frequently Asked Questions

What is the IUPAC name of (9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of (9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone (CID 131653575) is (9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for (9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone is CCOC1C2CCC1N(C(=O)c1cc(C)nn1CC)CCO2.
What is the InChIKey of (9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is AECIZIOIJMGQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-19-13(10-11(3)17-19)16(20)18-8-9-22-14-7-6-12(18)15(14)21-5-2/h10,12,14-15H,4-9H2,1-3H3.
What are the key properties of (9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone?
(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 307.39 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 131653575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).