5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole

C18H16BrFN2O — CID 22479680

IUPAC5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole
SMILESFc1ccc(-c2nn(C3CCCCO3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C18H16BrFN2O/c19-13-6-9-16-15(11-13)18(12-4-7-14(20)8-5-12)21-22(16)17-3-1-2-10-23-17/h4-9,11,17H,1-3,10H2
InChIKeySTJNTDRIRVQWBV-UHFFFAOYSA-N
MW375.24 g/mol
LogP5.30
Rot. Bonds2

About 5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole

5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole (PubChem CID 22479680) has the molecular formula C18H16BrFN2O and a molecular weight of 375.24 g/mol. Its IUPAC name is 5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole
PubChem CID22479680
Molecular FormulaC18H16BrFN2O
Molecular Weight375.24 g/mol
Exact Mass374.04
IUPAC Name5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole
SMILESFc1ccc(-c2nn(C3CCCCO3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C18H16BrFN2O/c19-13-6-9-16-15(11-13)18(12-4-7-14(20)8-5-12)21-22(16)17-3-1-2-10-23-17/h4-9,11,17H,1-3,10H2
InChIKeySTJNTDRIRVQWBV-UHFFFAOYSA-N
XLogP5.30
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.24
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole?
The IUPAC name of 5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole (CID 22479680) is 5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole is Fc1ccc(-c2nn(C3CCCCO3)c3ccc(Br)cc23)cc1.
What is the InChIKey of 5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole?
The InChIKey is STJNTDRIRVQWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O/c19-13-6-9-16-15(11-13)18(12-4-7-14(20)8-5-12)21-22(16)17-3-1-2-10-23-17/h4-9,11,17H,1-3,10H2.
What are the key properties of 5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole?
5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole has a molecular weight of 375.24 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)indazole is sourced from PubChem (CID 22479680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).