1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone

C21H25N3O — CID 166216875

IUPAC1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone
SMILESO=C(Cc1ccn(-c2ccccc2)n1)N1CCCC2(CC=CCC2)C1
InChIInChI=1S/C21H25N3O/c25-20(23-14-7-13-21(17-23)11-5-2-6-12-21)16-18-10-15-24(22-18)19-8-3-1-4-9-19/h1-5,8-10,15H,6-7,11-14,16-17H2
InChIKeyYQPXRGRYGMVDTB-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.76
Rot. Bonds3

About 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone

1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone (PubChem CID 166216875) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone
PubChem CID166216875
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone
SMILESO=C(Cc1ccn(-c2ccccc2)n1)N1CCCC2(CC=CCC2)C1
InChIInChI=1S/C21H25N3O/c25-20(23-14-7-13-21(17-23)11-5-2-6-12-21)16-18-10-15-24(22-18)19-8-3-1-4-9-19/h1-5,8-10,15H,6-7,11-14,16-17H2
InChIKeyYQPXRGRYGMVDTB-UHFFFAOYSA-N
XLogP3.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone (CID 166216875) is 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone is O=C(Cc1ccn(-c2ccccc2)n1)N1CCCC2(CC=CCC2)C1.
What is the InChIKey of 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone?
The InChIKey is YQPXRGRYGMVDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c25-20(23-14-7-13-21(17-23)11-5-2-6-12-21)16-18-10-15-24(22-18)19-8-3-1-4-9-19/h1-5,8-10,15H,6-7,11-14,16-17H2.
What are the key properties of 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone?
1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone has a molecular weight of 335.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone is sourced from PubChem (CID 166216875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).