(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone

C13H19N3O2 — CID 171950694

IUPAC(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
SMILESCCn1cc(C(=O)C2CC3COCC(C2)N3)cn1
InChIInChI=1S/C13H19N3O2/c1-2-16-6-10(5-14-16)13(17)9-3-11-7-18-8-12(4-9)15-11/h5-6,9,11-12,15H,2-4,7-8H2,1H3
InChIKeyZRZWIVIQUXRPHB-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.85
Rot. Bonds3

About (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone

(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone (PubChem CID 171950694) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
PubChem CID171950694
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
SMILESCCn1cc(C(=O)C2CC3COCC(C2)N3)cn1
InChIInChI=1S/C13H19N3O2/c1-2-16-6-10(5-14-16)13(17)9-3-11-7-18-8-12(4-9)15-11/h5-6,9,11-12,15H,2-4,7-8H2,1H3
InChIKeyZRZWIVIQUXRPHB-UHFFFAOYSA-N
XLogP0.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-(1-propan-2-ylpyrazol-4-yl)methanone
CID 171944085
(4-aminooxolan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 116587363
cyclooctyl-(1-ethylpyrazol-4-yl)methanone
CID 80602225
7-azabicyclo[2.2.1]heptan-2-yl-(1-ethylpyrazol-4-yl)methanone
CID 116575868
(1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 115336218
(1-methylindazol-6-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171942167
(1-ethylpyrazol-4-yl)-(thiolan-3-yl)methanone
CID 105083220
(1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944048
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 171950687
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride
CID 119636568
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
(6-methoxy-5-methyl-3-pyridinyl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171946177

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone (CID 171950694) is (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone is CCn1cc(C(=O)C2CC3COCC(C2)N3)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone?
The InChIKey is ZRZWIVIQUXRPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-16-6-10(5-14-16)13(17)9-3-11-7-18-8-12(4-9)15-11/h5-6,9,11-12,15H,2-4,7-8H2,1H3.
What are the key properties of (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone?
(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone has a molecular weight of 249.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone is sourced from PubChem (CID 171950694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).