(6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one

C21H21N3O — CID 29109043

IUPAC(6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1ccc(Nc2nn(-c3ccccc3)c3c2C(=O)C[C@H](C)C3)cc1
InChIInChI=1S/C21H21N3O/c1-14-8-10-16(11-9-14)22-21-20-18(12-15(2)13-19(20)25)24(23-21)17-6-4-3-5-7-17/h3-11,15H,12-13H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyPXQPITMCLYNEEE-OAHLLOKOSA-N
MW331.42 g/mol
LogP4.69
Rot. Bonds3

About (6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one

(6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 29109043) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name(6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
PubChem CID29109043
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1ccc(Nc2nn(-c3ccccc3)c3c2C(=O)C[C@H](C)C3)cc1
InChIInChI=1S/C21H21N3O/c1-14-8-10-16(11-9-14)22-21-20-18(12-15(2)13-19(20)25)24(23-21)17-6-4-3-5-7-17/h3-11,15H,12-13H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyPXQPITMCLYNEEE-OAHLLOKOSA-N
XLogP4.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-3-(naphthalen-2-ylamino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 16652711
(6S)-3-(2,4-dimethylanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109045
(6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109091
3-(4-methoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035497
3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 16652693
(6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109067
3-(4-ethylanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 16652769
1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903684
(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-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903714
1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903679

Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of (6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one (CID 29109043) is (6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for (6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for (6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one is Cc1ccc(Nc2nn(-c3ccccc3)c3c2C(=O)C[C@H](C)C3)cc1.
What is the InChIKey of (6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is PXQPITMCLYNEEE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3O/c1-14-8-10-16(11-9-14)22-21-20-18(12-15(2)13-19(20)25)24(23-21)17-6-4-3-5-7-17/h3-11,15H,12-13H2,1-2H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one?
(6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 331.42 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 29109043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).