6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one

C21H18F3N3O — CID 16652694

IUPAC6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2c(Nc3cccc(C(F)(F)F)c3)nn(-c3ccccc3)c2C1
InChIInChI=1S/C21H18F3N3O/c1-13-10-17-19(18(28)11-13)20(26-27(17)16-8-3-2-4-9-16)25-15-7-5-6-14(12-15)21(22,23)24/h2-9,12-13H,10-11H2,1H3,(H,25,26)
InChIKeyDAQZMMUJQLHHJC-UHFFFAOYSA-N
MW385.39 g/mol
LogP5.40
Rot. Bonds3

About 6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one

6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one (PubChem CID 16652694) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one
PubChem CID16652694
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2c(Nc3cccc(C(F)(F)F)c3)nn(-c3ccccc3)c2C1
InChIInChI=1S/C21H18F3N3O/c1-13-10-17-19(18(28)11-13)20(26-27(17)16-8-3-2-4-9-16)25-15-7-5-6-14(12-15)21(22,23)24/h2-9,12-13H,10-11H2,1H3,(H,25,26)
InChIKeyDAQZMMUJQLHHJC-UHFFFAOYSA-N
XLogP5.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one (CID 16652694) is 6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one is CC1CC(=O)c2c(Nc3cccc(C(F)(F)F)c3)nn(-c3ccccc3)c2C1.
What is the InChIKey of 6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one?
The InChIKey is DAQZMMUJQLHHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-13-10-17-19(18(28)11-13)20(26-27(17)16-8-3-2-4-9-16)25-15-7-5-6-14(12-15)21(22,23)24/h2-9,12-13H,10-11H2,1H3,(H,25,26).
What are the key properties of 6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one?
6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one has a molecular weight of 385.39 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-phenyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 16652694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).