3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one

C21H19Cl2N3O2 — CID 17035506

IUPAC3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(-n2nc(Nc3ccc(Cl)c(Cl)c3)c3c2CC(C)CC3=O)cc1
InChIInChI=1S/C21H19Cl2N3O2/c1-12-9-18-20(19(27)10-12)21(24-13-3-8-16(22)17(23)11-13)25-26(18)14-4-6-15(28-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)
InChIKeyHGBINLXNNTZEPW-UHFFFAOYSA-N
MW416.31 g/mol
LogP5.70
Rot. Bonds4

About 3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one

3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 17035506) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is 3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID17035506
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(-n2nc(Nc3ccc(Cl)c(Cl)c3)c3c2CC(C)CC3=O)cc1
InChIInChI=1S/C21H19Cl2N3O2/c1-12-9-18-20(19(27)10-12)21(24-13-3-8-16(22)17(23)11-13)25-26(18)14-4-6-15(28-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)
InChIKeyHGBINLXNNTZEPW-UHFFFAOYSA-N
XLogP5.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.31
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035497
(6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 29157323
(6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 29157338
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035487
6-methyl-3-(naphthalen-2-ylamino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 16652711
(6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 29109202
1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903684
(6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109043
3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903714
3-(4-ethylanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 16652769
4-(3,4-dichloroanilino)-2-(3-methoxyanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903207
(6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109067

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one (CID 17035506) is 3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one is COc1ccc(-n2nc(Nc3ccc(Cl)c(Cl)c3)c3c2CC(C)CC3=O)cc1.
What is the InChIKey of 3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is HGBINLXNNTZEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c1-12-9-18-20(19(27)10-12)21(24-13-3-8-16(22)17(23)11-13)25-26(18)14-4-6-15(28-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 416.31 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 17035506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).