8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone

C14H19N3O — CID 121183433

IUPAC8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1C2C=CCC1CC2
InChIInChI=1S/C14H19N3O/c1-9-13(10(2)16(3)15-9)14(18)17-11-5-4-6-12(17)8-7-11/h4-5,11-12H,6-8H2,1-3H3
InChIKeyXCLDWVPRIBRFIM-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.97
Rot. Bonds1

About 8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone

8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 121183433) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID121183433
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1C2C=CCC1CC2
InChIInChI=1S/C14H19N3O/c1-9-13(10(2)16(3)15-9)14(18)17-11-5-4-6-12(17)8-7-11/h4-5,11-12H,6-8H2,1-3H3
InChIKeyXCLDWVPRIBRFIM-UHFFFAOYSA-N
XLogP1.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.97
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 8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 121183433) is 8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1C2C=CCC1CC2.
What is the InChIKey of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is XCLDWVPRIBRFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-9-13(10(2)16(3)15-9)14(18)17-11-5-4-6-12(17)8-7-11/h4-5,11-12H,6-8H2,1-3H3.
What are the key properties of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone?
8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 245.33 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 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-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 121183433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).