3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile

C25H24FN3O — CID 22732890

IUPAC3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile
SMILESCC(C)c1ccc(-n2nc(-c3ccccc3F)c3c2CC(C)(C)C(C#N)C3=O)cc1
InChIInChI=1S/C25H24FN3O/c1-15(2)16-9-11-17(12-10-16)29-21-13-25(3,4)19(14-27)24(30)22(21)23(28-29)18-7-5-6-8-20(18)26/h5-12,15,19H,13H2,1-4H3
InChIKeyIPFDVLXXRNTECD-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.71
Rot. Bonds3

About 3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile

3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile (PubChem CID 22732890) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile
PubChem CID22732890
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile
SMILESCC(C)c1ccc(-n2nc(-c3ccccc3F)c3c2CC(C)(C)C(C#N)C3=O)cc1
InChIInChI=1S/C25H24FN3O/c1-15(2)16-9-11-17(12-10-16)29-21-13-25(3,4)19(14-27)24(30)22(21)23(28-29)18-7-5-6-8-20(18)26/h5-12,15,19H,13H2,1-4H3
InChIKeyIPFDVLXXRNTECD-UHFFFAOYSA-N
XLogP5.71
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile?
The IUPAC name of 3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile (CID 22732890) is 3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile.
What is the SMILES notation for 3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile?
The canonical SMILES for 3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile is CC(C)c1ccc(-n2nc(-c3ccccc3F)c3c2CC(C)(C)C(C#N)C3=O)cc1.
What is the InChIKey of 3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile?
The InChIKey is IPFDVLXXRNTECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-15(2)16-9-11-17(12-10-16)29-21-13-25(3,4)19(14-27)24(30)22(21)23(28-29)18-7-5-6-8-20(18)26/h5-12,15,19H,13H2,1-4H3.
What are the key properties of 3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile?
3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile has a molecular weight of 401.49 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-1-(4-propan-2-ylphenyl)-5,7-dihydroindazole-5-carbonitrile is sourced from PubChem (CID 22732890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).