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

C23H24FN3O — CID 17035456

IUPAC3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCCc1ccccc1Nc1nn(-c2ccc(F)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H24FN3O/c1-4-15-7-5-6-8-18(15)25-22-21-19(13-23(2,3)14-20(21)28)27(26-22)17-11-9-16(24)10-12-17/h5-12H,4,13-14H2,1-3H3,(H,25,26)
InChIKeySYMZBTKHLPEUEY-UHFFFAOYSA-N
MW377.46 g/mol
LogP5.47
Rot. Bonds4

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

3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 17035456) has the molecular formula C23H24FN3O and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID17035456
Molecular FormulaC23H24FN3O
Molecular Weight377.46 g/mol
Exact Mass377.19
IUPAC Name3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCCc1ccccc1Nc1nn(-c2ccc(F)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H24FN3O/c1-4-15-7-5-6-8-18(15)25-22-21-19(13-23(2,3)14-20(21)28)27(26-22)17-11-9-16(24)10-12-17/h5-12H,4,13-14H2,1-3H3,(H,25,26)
InChIKeySYMZBTKHLPEUEY-UHFFFAOYSA-N
XLogP5.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.46
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 17035456) is 3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is CCc1ccccc1Nc1nn(-c2ccc(F)cc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is SYMZBTKHLPEUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O/c1-4-15-7-5-6-8-18(15)25-22-21-19(13-23(2,3)14-20(21)28)27(26-22)17-11-9-16(24)10-12-17/h5-12H,4,13-14H2,1-3H3,(H,25,26).
What are the key properties of 3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 377.46 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 17035456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).