3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one

C17H19N3O2 — CID 171139184

IUPAC3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccco1)N1C2CCC1CC(n1cccn1)C2
InChIInChI=1S/C17H19N3O2/c21-17(7-6-16-3-1-10-22-16)20-13-4-5-14(20)12-15(11-13)19-9-2-8-18-19/h1-3,6-10,13-15H,4-5,11-12H2
InChIKeyOLQNGDWHOCGBQX-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.88
Rot. Bonds3

About 3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one

3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one (PubChem CID 171139184) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
PubChem CID171139184
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccco1)N1C2CCC1CC(n1cccn1)C2
InChIInChI=1S/C17H19N3O2/c21-17(7-6-16-3-1-10-22-16)20-13-4-5-14(20)12-15(11-13)19-9-2-8-18-19/h1-3,6-10,13-15H,4-5,11-12H2
InChIKeyOLQNGDWHOCGBQX-UHFFFAOYSA-N
XLogP2.88
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 131703799
3-(furan-2-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 76952514
(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 124892451
(2S,3aS,7aR)-1-[(Z)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129353997
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51112298
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 139256760
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
(E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 117055074
3-(furan-2-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 110887300
3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
CID 121017214

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
The IUPAC name of 3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one (CID 171139184) is 3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
The canonical SMILES for 3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one is O=C(C=Cc1ccco1)N1C2CCC1CC(n1cccn1)C2.
What is the InChIKey of 3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
The InChIKey is OLQNGDWHOCGBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-17(7-6-16-3-1-10-22-16)20-13-4-5-14(20)12-15(11-13)19-9-2-8-18-19/h1-3,6-10,13-15H,4-5,11-12H2.
What are the key properties of 3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one has a molecular weight of 297.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one is sourced from PubChem (CID 171139184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).