3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one

C20H18FN3O — CID 16652693

IUPAC3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2c(Nc3ccccc3F)nn(-c3ccccc3)c2C1
InChIInChI=1S/C20H18FN3O/c1-13-11-17-19(18(25)12-13)20(22-16-10-6-5-9-15(16)21)23-24(17)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,22,23)
InChIKeyHIODXBMWZFBHLU-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.52
Rot. Bonds3

About 3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one

3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 16652693) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
PubChem CID16652693
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2c(Nc3ccccc3F)nn(-c3ccccc3)c2C1
InChIInChI=1S/C20H18FN3O/c1-13-11-17-19(18(25)12-13)20(22-16-10-6-5-9-15(16)21)23-24(17)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,22,23)
InChIKeyHIODXBMWZFBHLU-UHFFFAOYSA-N
XLogP4.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one (CID 16652693) is 3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one is CC1CC(=O)c2c(Nc3ccccc3F)nn(-c3ccccc3)c2C1.
What is the InChIKey of 3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is HIODXBMWZFBHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-13-11-17-19(18(25)12-13)20(22-16-10-6-5-9-15(16)21)23-24(17)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,22,23).
What are the key properties of 3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one?
3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 335.38 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 16652693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).