8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

C15H15N3OS — CID 90627274

IUPAC8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1C2C=CCC1CC2
InChIInChI=1S/C15H15N3OS/c19-15(18-10-3-1-4-11(18)7-6-10)13-9-12(16-17-13)14-5-2-8-20-14/h1-3,5,8-11H,4,6-7H2,(H,16,17)
InChIKeyNRYPHRYEHRAAFO-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.07
Rot. Bonds2

About 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 90627274) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID90627274
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1C2C=CCC1CC2
InChIInChI=1S/C15H15N3OS/c19-15(18-10-3-1-4-11(18)7-6-10)13-9-12(16-17-13)14-5-2-8-20-14/h1-3,5,8-11H,4,6-7H2,(H,16,17)
InChIKeyNRYPHRYEHRAAFO-UHFFFAOYSA-N
XLogP3.07
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
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 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (CID 90627274) is 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is O=C(c1cc(-c2cccs2)[nH]n1)N1C2C=CCC1CC2.
What is the InChIKey of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is NRYPHRYEHRAAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c19-15(18-10-3-1-4-11(18)7-6-10)13-9-12(16-17-13)14-5-2-8-20-14/h1-3,5,8-11H,4,6-7H2,(H,16,17).
What are the key properties of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 285.37 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 90627274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).