3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one

C24H25FN2O — CID 70106002

IUPAC3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one
SMILESCC(C)c1ccc(-n2nc(-c3ccccc3F)c3c2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C24H25FN2O/c1-15(2)16-9-11-17(12-10-16)27-20-13-24(3,4)14-21(28)22(20)23(26-27)18-7-5-6-8-19(18)25/h5-12,15H,13-14H2,1-4H3
InChIKeyRXLUITXHPWXCPH-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.96
Rot. Bonds3

About 3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one

3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one (PubChem CID 70106002) has the molecular formula C24H25FN2O and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one
PubChem CID70106002
Molecular FormulaC24H25FN2O
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Name3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one
SMILESCC(C)c1ccc(-n2nc(-c3ccccc3F)c3c2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C24H25FN2O/c1-15(2)16-9-11-17(12-10-16)27-20-13-24(3,4)14-21(28)22(20)23(26-27)18-7-5-6-8-19(18)25/h5-12,15H,13-14H2,1-4H3
InChIKeyRXLUITXHPWXCPH-UHFFFAOYSA-N
XLogP5.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one (CID 70106002) is 3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one is CC(C)c1ccc(-n2nc(-c3ccccc3F)c3c2CC(C)(C)CC3=O)cc1.
What is the InChIKey of 3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one?
The InChIKey is RXLUITXHPWXCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O/c1-15(2)16-9-11-17(12-10-16)27-20-13-24(3,4)14-21(28)22(20)23(26-27)18-7-5-6-8-19(18)25/h5-12,15H,13-14H2,1-4H3.
What are the key properties of 3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one?
3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one has a molecular weight of 376.48 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-6,6-dimethyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one is sourced from PubChem (CID 70106002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).