8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C20H26FN3O — CID 16673442

IUPAC8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCn1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)c1C
InChIInChI=1S/C20H26FN3O/c1-3-24-14(2)15(12-22-24)13-23-16-8-9-17(23)11-20(25,10-16)18-6-4-5-7-19(18)21/h4-7,12,16-17,25H,3,8-11,13H2,1-2H3
InChIKeyXYYIWYBBVJVDID-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.37
Rot. Bonds4

About 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 16673442) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID16673442
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCn1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)c1C
InChIInChI=1S/C20H26FN3O/c1-3-24-14(2)15(12-22-24)13-23-16-8-9-17(23)11-20(25,10-16)18-6-4-5-7-19(18)21/h4-7,12,16-17,25H,3,8-11,13H2,1-2H3
InChIKeyXYYIWYBBVJVDID-UHFFFAOYSA-N
XLogP3.37
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 16673442) is 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is CCn1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)c1C.
What is the InChIKey of 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is XYYIWYBBVJVDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-3-24-14(2)15(12-22-24)13-23-16-8-9-17(23)11-20(25,10-16)18-6-4-5-7-19(18)21/h4-7,12,16-17,25H,3,8-11,13H2,1-2H3.
What are the key properties of 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 343.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 16673442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).