1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone

C12H15N3O — CID 121183428

IUPAC1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1C2C=CCC1CC2
InChIInChI=1S/C12H15N3O/c16-12(9-14-8-2-7-13-14)15-10-3-1-4-11(15)6-5-10/h1-3,7-8,10-11H,4-6,9H2
InChIKeyHXLBEBYIJCTJGB-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.20
Rot. Bonds2

About 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone

1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone (PubChem CID 121183428) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone
PubChem CID121183428
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1C2C=CCC1CC2
InChIInChI=1S/C12H15N3O/c16-12(9-14-8-2-7-13-14)15-10-3-1-4-11(15)6-5-10/h1-3,7-8,10-11H,4-6,9H2
InChIKeyHXLBEBYIJCTJGB-UHFFFAOYSA-N
XLogP1.20
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxyazetidin-1-yl)-2-pyrazol-1-ylethanone
CID 63106745
1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-methylpropan-1-one
CID 90627255
8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone
CID 90627142
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-pyrazol-1-ylpropan-1-one
CID 63763456
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 61410629
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 62349582
1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone
CID 146041495
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyrazol-1-ylethanone
CID 42886235
[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2-methylquinolin-8-yl)methanone
CID 99883768
1-piperazin-1-yl-2-pyrazol-1-ylethanone
CID 23070038
1-[2-(1-aminoethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 63255447
1-(3-aminopiperidin-1-yl)-2-pyrazol-1-ylethanone;dihydrochloride
CID 119380216

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone?
The IUPAC name of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone (CID 121183428) is 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1C2C=CCC1CC2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone?
The InChIKey is HXLBEBYIJCTJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c16-12(9-14-8-2-7-13-14)15-10-3-1-4-11(15)6-5-10/h1-3,7-8,10-11H,4-6,9H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone?
1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone has a molecular weight of 217.27 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-pyrazol-1-ylethanone is sourced from PubChem (CID 121183428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).