3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole

C20H18F2N2 — CID 3089507

IUPAC3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
SMILESFc1ccc(C=C2CCCC3C2=NNC3c2ccc(F)cc2)cc1
InChIInChI=1S/C20H18F2N2/c21-16-8-4-13(5-9-16)12-15-2-1-3-18-19(23-24-20(15)18)14-6-10-17(22)11-7-14/h4-12,18-19,23H,1-3H2
InChIKeyMYPOZLOTBKKEHR-UHFFFAOYSA-N
MW324.37 g/mol
LogP4.85
Rot. Bonds2

About 3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole

3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole (PubChem CID 3089507) has the molecular formula C20H18F2N2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
PubChem CID3089507
Molecular FormulaC20H18F2N2
Molecular Weight324.37 g/mol
Exact Mass324.14
IUPAC Name3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
SMILESFc1ccc(C=C2CCCC3C2=NNC3c2ccc(F)cc2)cc1
InChIInChI=1S/C20H18F2N2/c21-16-8-4-13(5-9-16)12-15-2-1-3-18-19(23-24-20(15)18)14-6-10-17(22)11-7-14/h4-12,18-19,23H,1-3H2
InChIKeyMYPOZLOTBKKEHR-UHFFFAOYSA-N
XLogP4.85
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole?
The IUPAC name of 3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole (CID 3089507) is 3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole.
What is the SMILES notation for 3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole?
The canonical SMILES for 3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole is Fc1ccc(C=C2CCCC3C2=NNC3c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole?
The InChIKey is MYPOZLOTBKKEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2/c21-16-8-4-13(5-9-16)12-15-2-1-3-18-19(23-24-20(15)18)14-6-10-17(22)11-7-14/h4-12,18-19,23H,1-3H2.
What are the key properties of 3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole?
3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole has a molecular weight of 324.37 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole is sourced from PubChem (CID 3089507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).