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

C20H15F4N3O — CID 16652744

IUPAC1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CCCc2c1c(Nc1cccc(C(F)(F)F)c1)nn2-c1ccc(F)cc1
InChIInChI=1S/C20H15F4N3O/c21-13-7-9-15(10-8-13)27-16-5-2-6-17(28)18(16)19(26-27)25-14-4-1-3-12(11-14)20(22,23)24/h1,3-4,7-11H,2,5-6H2,(H,25,26)
InChIKeyHPJQSROZNMUPDB-UHFFFAOYSA-N
MW389.35 g/mol
LogP5.29
Rot. Bonds3

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

1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one (PubChem CID 16652744) has the molecular formula C20H15F4N3O and a molecular weight of 389.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one
PubChem CID16652744
Molecular FormulaC20H15F4N3O
Molecular Weight389.35 g/mol
Exact Mass389.12
IUPAC Name1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CCCc2c1c(Nc1cccc(C(F)(F)F)c1)nn2-c1ccc(F)cc1
InChIInChI=1S/C20H15F4N3O/c21-13-7-9-15(10-8-13)27-16-5-2-6-17(28)18(16)19(26-27)25-14-4-1-3-12(11-14)20(22,23)24/h1,3-4,7-11H,2,5-6H2,(H,25,26)
InChIKeyHPJQSROZNMUPDB-UHFFFAOYSA-N
XLogP5.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.35
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 16652748
3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
CID 16652741
2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
CID 30318701
1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one
CID 30327399
1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one
CID 43903760
3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 17035460
1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 30327681
1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 17035476
4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
CID 30320466
6-N-(4-fluorophenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148458
7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 46290431
methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate
CID 110458760

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one (CID 16652744) is 1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one is O=C1CCCc2c1c(Nc1cccc(C(F)(F)F)c1)nn2-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one?
The InChIKey is HPJQSROZNMUPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O/c21-13-7-9-15(10-8-13)27-16-5-2-6-17(28)18(16)19(26-27)25-14-4-1-3-12(11-14)20(22,23)24/h1,3-4,7-11H,2,5-6H2,(H,25,26).
What are the key properties of 1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one?
1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one has a molecular weight of 389.35 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 16652744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).