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

C21H28FN3O — CID 16673443

IUPAC3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCn1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)c1C
InChIInChI=1S/C21H28FN3O/c1-3-10-25-15(2)16(13-23-25)14-24-17-8-9-18(24)12-21(26,11-17)19-6-4-5-7-20(19)22/h4-7,13,17-18,26H,3,8-12,14H2,1-2H3
InChIKeyGTRXGQLSHLSBRV-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.76
Rot. Bonds5

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

3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 16673443) has the molecular formula C21H28FN3O and a molecular weight of 357.47 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID16673443
Molecular FormulaC21H28FN3O
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCn1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)c1C
InChIInChI=1S/C21H28FN3O/c1-3-10-25-15(2)16(13-23-25)14-24-17-8-9-18(24)12-21(26,11-17)19-6-4-5-7-20(19)22/h4-7,13,17-18,26H,3,8-12,14H2,1-2H3
InChIKeyGTRXGQLSHLSBRV-UHFFFAOYSA-N
XLogP3.76
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 16673443) is 3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is CCCn1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)c1C.
What is the InChIKey of 3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is GTRXGQLSHLSBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O/c1-3-10-25-15(2)16(13-23-25)14-24-17-8-9-18(24)12-21(26,11-17)19-6-4-5-7-20(19)22/h4-7,13,17-18,26H,3,8-12,14H2,1-2H3.
What are the key properties of 3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 357.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 16673443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).