(1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane

C18H22FN3 — CID 25447912

IUPAC(1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane
SMILESCn1cc(CN2C[C@@H]3CCC[C@H]2C3)c(-c2ccccc2F)n1
InChIInChI=1S/C18H22FN3/c1-21-11-14(12-22-10-13-5-4-6-15(22)9-13)18(20-21)16-7-2-3-8-17(16)19/h2-3,7-8,11,13,15H,4-6,9-10,12H2,1H3/t13-,15+/m1/s1
InChIKeyXKCZUKPOBYPZRB-HIFRSBDPSA-N
MW299.39 g/mol
LogP3.60
Rot. Bonds3

About (1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane

(1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane (PubChem CID 25447912) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is (1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane
PubChem CID25447912
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name(1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane
SMILESCn1cc(CN2C[C@@H]3CCC[C@H]2C3)c(-c2ccccc2F)n1
InChIInChI=1S/C18H22FN3/c1-21-11-14(12-22-10-13-5-4-6-15(22)9-13)18(20-21)16-7-2-3-8-17(16)19/h2-3,7-8,11,13,15H,4-6,9-10,12H2,1H3/t13-,15+/m1/s1
InChIKeyXKCZUKPOBYPZRB-HIFRSBDPSA-N
XLogP3.60
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane (CID 25447912) is (1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane is Cn1cc(CN2C[C@@H]3CCC[C@H]2C3)c(-c2ccccc2F)n1.
What is the InChIKey of (1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane?
The InChIKey is XKCZUKPOBYPZRB-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H22FN3/c1-21-11-14(12-22-10-13-5-4-6-15(22)9-13)18(20-21)16-7-2-3-8-17(16)19/h2-3,7-8,11,13,15H,4-6,9-10,12H2,1H3/t13-,15+/m1/s1.
What are the key properties of (1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane?
(1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane has a molecular weight of 299.39 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 25447912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).