4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one

C19H14F2N2O — CID 71731594

IUPAC4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESO=c1[nH][nH]c2c1C(c1ccc(F)cc1)CC(c1ccc(F)cc1)=C2
InChIInChI=1S/C19H14F2N2O/c20-14-5-1-11(2-6-14)13-9-16(12-3-7-15(21)8-4-12)18-17(10-13)22-23-19(18)24/h1-8,10,16H,9H2,(H2,22,23,24)
InChIKeyQSTVAPGHPGBYLK-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.06
Rot. Bonds2

About 4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one

4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one (PubChem CID 71731594) has the molecular formula C19H14F2N2O and a molecular weight of 324.33 g/mol. Its IUPAC name is 4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one.

Molecular Properties

Compound Name4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one
PubChem CID71731594
Molecular FormulaC19H14F2N2O
Molecular Weight324.33 g/mol
Exact Mass324.11
IUPAC Name4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESO=c1[nH][nH]c2c1C(c1ccc(F)cc1)CC(c1ccc(F)cc1)=C2
InChIInChI=1S/C19H14F2N2O/c20-14-5-1-11(2-6-14)13-9-16(12-3-7-15(21)8-4-12)18-17(10-13)22-23-19(18)24/h1-8,10,16H,9H2,(H2,22,23,24)
InChIKeyQSTVAPGHPGBYLK-UHFFFAOYSA-N
XLogP4.06
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one?
The IUPAC name of 4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one (CID 71731594) is 4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one.
What is the SMILES notation for 4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one?
The canonical SMILES for 4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one is O=c1[nH][nH]c2c1C(c1ccc(F)cc1)CC(c1ccc(F)cc1)=C2.
What is the InChIKey of 4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one?
The InChIKey is QSTVAPGHPGBYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O/c20-14-5-1-11(2-6-14)13-9-16(12-3-7-15(21)8-4-12)18-17(10-13)22-23-19(18)24/h1-8,10,16H,9H2,(H2,22,23,24).
What are the key properties of 4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one?
4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one has a molecular weight of 324.33 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one is sourced from PubChem (CID 71731594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).