3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole

C18H24FN3O — CID 90162057

IUPAC3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole
SMILESCC(C)n1nc(C(C)(F)OCc2ccccn2)c2c1CCCC2
InChIInChI=1S/C18H24FN3O/c1-13(2)22-16-10-5-4-9-15(16)17(21-22)18(3,19)23-12-14-8-6-7-11-20-14/h6-8,11,13H,4-5,9-10,12H2,1-3H3
InChIKeyYXHHBBPSTSCHKK-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.10
Rot. Bonds5

About 3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole

3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole (PubChem CID 90162057) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole
PubChem CID90162057
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole
SMILESCC(C)n1nc(C(C)(F)OCc2ccccn2)c2c1CCCC2
InChIInChI=1S/C18H24FN3O/c1-13(2)22-16-10-5-4-9-15(16)17(21-22)18(3,19)23-12-14-8-6-7-11-20-14/h6-8,11,13H,4-5,9-10,12H2,1-3H3
InChIKeyYXHHBBPSTSCHKK-UHFFFAOYSA-N
XLogP4.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole (CID 90162057) is 3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole is CC(C)n1nc(C(C)(F)OCc2ccccn2)c2c1CCCC2.
What is the InChIKey of 3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole?
The InChIKey is YXHHBBPSTSCHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-13(2)22-16-10-5-4-9-15(16)17(21-22)18(3,19)23-12-14-8-6-7-11-20-14/h6-8,11,13H,4-5,9-10,12H2,1-3H3.
What are the key properties of 3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole?
3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole has a molecular weight of 317.41 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 90162057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).