(1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C20H24FN3O — CID 51504206

IUPAC(1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESC=Cn1ncc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)c1C
InChIInChI=1S/C20H24FN3O/c1-3-24-14(2)15(12-22-24)13-23-18-8-9-19(23)11-20(25,10-18)16-4-6-17(21)7-5-16/h3-7,12,18-19,25H,1,8-11,13H2,2H3/t18-,19+,20?
InChIKeyUQKSNQARIQHXFV-YOFSQIOKSA-N
MW341.43 g/mol
LogP3.45
Rot. Bonds4

About (1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 51504206) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is (1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID51504206
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name(1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESC=Cn1ncc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)c1C
InChIInChI=1S/C20H24FN3O/c1-3-24-14(2)15(12-22-24)13-23-18-8-9-19(23)11-20(25,10-18)16-4-6-17(21)7-5-16/h3-7,12,18-19,25H,1,8-11,13H2,2H3/t18-,19+,20?
InChIKeyUQKSNQARIQHXFV-YOFSQIOKSA-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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Related Compounds

8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673727
(1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 51499322
(1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137235
8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46955314
(1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137354
(1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137306
3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 44569127
(1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51499291
3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 46955311
8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966028
(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137112
(1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 92594258

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 51504206) is (1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is C=Cn1ncc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)c1C.
What is the InChIKey of (1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is UQKSNQARIQHXFV-YOFSQIOKSA-N. The full InChI is InChI=1S/C20H24FN3O/c1-3-24-14(2)15(12-22-24)13-23-18-8-9-19(23)11-20(25,10-18)16-4-6-17(21)7-5-16/h3-7,12,18-19,25H,1,8-11,13H2,2H3/t18-,19+,20?.
What are the key properties of (1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-[(1-ethenyl-5-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 (1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 51504206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).