5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one

C22H22BrN3O — CID 155979930

IUPAC5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one
SMILESCc1cc(Br)ccc1NC1C(=O)c2cnn(-c3ccccc3)c2CC1(C)C
InChIInChI=1S/C22H22BrN3O/c1-14-11-15(23)9-10-18(14)25-21-20(27)17-13-24-26(16-7-5-4-6-8-16)19(17)12-22(21,2)3/h4-11,13,21,25H,12H2,1-3H3
InChIKeyJNPMYKWARXCYOC-UHFFFAOYSA-N
MW424.34 g/mol
LogP5.19
Rot. Bonds3

About 5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one

5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one (PubChem CID 155979930) has the molecular formula C22H22BrN3O and a molecular weight of 424.34 g/mol. Its IUPAC name is 5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one
PubChem CID155979930
Molecular FormulaC22H22BrN3O
Molecular Weight424.34 g/mol
Exact Mass423.09
IUPAC Name5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one
SMILESCc1cc(Br)ccc1NC1C(=O)c2cnn(-c3ccccc3)c2CC1(C)C
InChIInChI=1S/C22H22BrN3O/c1-14-11-15(23)9-10-18(14)25-21-20(27)17-13-24-26(16-7-5-4-6-8-16)19(17)12-22(21,2)3/h4-11,13,21,25H,12H2,1-3H3
InChIKeyJNPMYKWARXCYOC-UHFFFAOYSA-N
XLogP5.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one with MolForge

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Related Compounds

6',6'-dimethyl-1'-phenylspiro[3a,6a-dihydrofuro[3,4-c]pyrazole-3,5'-7H-indazole]-4,4',6-trione
CID 155979779
N-(6,6-dimethyl-4-oxo-1-phenyl-5,7-dihydroindazol-7-yl)benzamide
CID 155979739
N-(4-bromo-2-methylphenyl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 16614530
4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 112681828
4-bromo-2-methyl-N-(4-phenylcyclohexyl)aniline
CID 29032557
20,20-dimethyl-17-phenyl-11,12,16,17-tetrazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),15-octaen-3-one
CID 6406946
1-(4-bromo-2-methylphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
CID 104508601
4-bromo-2-methyl-N-(2-phenylcyclohexyl)aniline
CID 43758826
4-bromo-N-(2,5-dimethylcyclohexyl)-2-methylaniline
CID 64773689
N-(4-bromo-2-methylphenyl)thian-3-amine
CID 62872313
N-(4-bromo-2-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide
CID 42284781
(7R)-7-azido-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one
CID 40522898

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one?
The IUPAC name of 5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one (CID 155979930) is 5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one is Cc1cc(Br)ccc1NC1C(=O)c2cnn(-c3ccccc3)c2CC1(C)C.
What is the InChIKey of 5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one?
The InChIKey is JNPMYKWARXCYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O/c1-14-11-15(23)9-10-18(14)25-21-20(27)17-13-24-26(16-7-5-4-6-8-16)19(17)12-22(21,2)3/h4-11,13,21,25H,12H2,1-3H3.
What are the key properties of 5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one?
5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one has a molecular weight of 424.34 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-methylanilino)-6,6-dimethyl-1-phenyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 155979930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).