8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C20H24FN3O — CID 16673727

IUPAC8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESC=Cn1cc(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)c(C)n1
InChIInChI=1S/C20H24FN3O/c1-3-23-12-15(14(2)22-23)13-24-18-8-9-19(24)11-20(25,10-18)16-4-6-17(21)7-5-16/h3-7,12,18-19,25H,1,8-11,13H2,2H3
InChIKeyQGAFNKSMCJVQNZ-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.45
Rot. Bonds4

About 8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 16673727) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is 8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID16673727
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESC=Cn1cc(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)c(C)n1
InChIInChI=1S/C20H24FN3O/c1-3-23-12-15(14(2)22-23)13-24-18-8-9-19(24)11-20(25,10-18)16-4-6-17(21)7-5-16/h3-7,12,18-19,25H,1,8-11,13H2,2H3
InChIKeyQGAFNKSMCJVQNZ-UHFFFAOYSA-N
XLogP3.45
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 16673727) is 8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is C=Cn1cc(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)c(C)n1.
What is the InChIKey of 8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is QGAFNKSMCJVQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O/c1-3-23-12-15(14(2)22-23)13-24-18-8-9-19(24)11-20(25,10-18)16-4-6-17(21)7-5-16/h3-7,12,18-19,25H,1,8-11,13H2,2H3.
What are the key properties of 8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 341.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 16673727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).