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

C13H19N3O2 — CID 141277127

IUPAC(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
SMILESCCn1cc(C(=O)N2C3CCCC2COC3)cn1
InChIInChI=1S/C13H19N3O2/c1-2-15-7-10(6-14-15)13(17)16-11-4-3-5-12(16)9-18-8-11/h6-7,11-12H,2-5,8-9H2,1H3
InChIKeyBADSXQUFICJUTB-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.30
Rot. Bonds2

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

(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone (PubChem CID 141277127) 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-9-yl)methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
PubChem CID141277127
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
SMILESCCn1cc(C(=O)N2C3CCCC2COC3)cn1
InChIInChI=1S/C13H19N3O2/c1-2-15-7-10(6-14-15)13(17)16-11-4-3-5-12(16)9-18-8-11/h6-7,11-12H,2-5,8-9H2,1H3
InChIKeyBADSXQUFICJUTB-UHFFFAOYSA-N
XLogP1.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone (CID 141277127) is (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone is CCn1cc(C(=O)N2C3CCCC2COC3)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The InChIKey is BADSXQUFICJUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-15-7-10(6-14-15)13(17)16-11-4-3-5-12(16)9-18-8-11/h6-7,11-12H,2-5,8-9H2,1H3.
What are the key properties of (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone has a molecular weight of 249.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone is sourced from PubChem (CID 141277127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).