8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene

C13H19N3 — CID 121183482

IUPAC8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCc1nn(C)cc1CN1C2C=CCC1CC2
InChIInChI=1S/C13H19N3/c1-10-11(8-15(2)14-10)9-16-12-4-3-5-13(16)7-6-12/h3-4,8,12-13H,5-7,9H2,1-2H3
InChIKeyNRGRDGBGJVORBD-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.02
Rot. Bonds2

About 8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene

8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 121183482) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID121183482
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCc1nn(C)cc1CN1C2C=CCC1CC2
InChIInChI=1S/C13H19N3/c1-10-11(8-15(2)14-10)9-16-12-4-3-5-13(16)7-6-12/h3-4,8,12-13H,5-7,9H2,1-2H3
InChIKeyNRGRDGBGJVORBD-UHFFFAOYSA-N
XLogP2.02
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.02
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-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene (CID 121183482) is 8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene is Cc1nn(C)cc1CN1C2C=CCC1CC2.
What is the InChIKey of 8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is NRGRDGBGJVORBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-10-11(8-15(2)14-10)9-16-12-4-3-5-13(16)7-6-12/h3-4,8,12-13H,5-7,9H2,1-2H3.
What are the key properties of 8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 217.32 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 121183482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).