(6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one

C21H21N3O2 — CID 29109067

IUPAC(6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccccc1Nc1nn(-c2ccccc2)c2c1C(=O)C[C@@H](C)C2
InChIInChI=1S/C21H21N3O2/c1-14-12-17-20(18(25)13-14)21(22-16-10-6-7-11-19(16)26-2)23-24(17)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyRHFWTBFIFUGKPX-AWEZNQCLSA-N
MW347.42 g/mol
LogP4.39
Rot. Bonds4

About (6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one

(6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 29109067) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name(6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
PubChem CID29109067
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccccc1Nc1nn(-c2ccccc2)c2c1C(=O)C[C@@H](C)C2
InChIInChI=1S/C21H21N3O2/c1-14-12-17-20(18(25)13-14)21(22-16-10-6-7-11-19(16)26-2)23-24(17)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyRHFWTBFIFUGKPX-AWEZNQCLSA-N
XLogP4.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109091
(6S)-3-(2,4-dimethylanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109045
1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903679
(6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 29157338
3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035506
(6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 29109202
3-(4-ethylanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 16652769
6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 16584398
1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903759
1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903684
1-(4,6-dimethylpyrimidin-2-yl)-6-(2-methoxyphenyl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
CID 16584395
3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903714

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of (6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one (CID 29109067) is (6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for (6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for (6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one is COc1ccccc1Nc1nn(-c2ccccc2)c2c1C(=O)C[C@@H](C)C2.
What is the InChIKey of (6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is RHFWTBFIFUGKPX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-12-17-20(18(25)13-14)21(22-16-10-6-7-11-19(16)26-2)23-24(17)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one?
(6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 347.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 29109067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).