3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one

C21H20FN3O — CID 16652741

IUPAC3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1ccc(Nc2nn(-c3ccc(F)cc3)c3c2C(=O)CCC3)c(C)c1
InChIInChI=1S/C21H20FN3O/c1-13-6-11-17(14(2)12-13)23-21-20-18(4-3-5-19(20)26)25(24-21)16-9-7-15(22)8-10-16/h6-12H,3-5H2,1-2H3,(H,23,24)
InChIKeyUAXQAPUHBOTWBY-UHFFFAOYSA-N
MW349.41 g/mol
LogP4.89
Rot. Bonds3

About 3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one

3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 16652741) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID16652741
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1ccc(Nc2nn(-c3ccc(F)cc3)c3c2C(=O)CCC3)c(C)c1
InChIInChI=1S/C21H20FN3O/c1-13-6-11-17(14(2)12-13)23-21-20-18(4-3-5-19(20)26)25(24-21)16-9-7-15(22)8-10-16/h6-12H,3-5H2,1-2H3,(H,23,24)
InChIKeyUAXQAPUHBOTWBY-UHFFFAOYSA-N
XLogP4.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.89
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
1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 17035476
1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one
CID 30327399
1-(4-fluorophenyl)-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one
CID 16652744
(6S)-3-(2,4-dimethylanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109045
N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16581206
N-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24608440
3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 17035456
N-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55917454
3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 17035460
N-(4-bromo-2-methylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24595456
N-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide
CID 8557166

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one (CID 16652741) is 3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one is Cc1ccc(Nc2nn(-c3ccc(F)cc3)c3c2C(=O)CCC3)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is UAXQAPUHBOTWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-13-6-11-17(14(2)12-13)23-21-20-18(4-3-5-19(20)26)25(24-21)16-9-7-15(22)8-10-16/h6-12H,3-5H2,1-2H3,(H,23,24).
What are the key properties of 3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 349.41 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 16652741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).