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

C22H23N3O2 — CID 29157338

IUPAC(6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(-n2nc(Nc3cccc(C)c3)c3c2C[C@H](C)CC3=O)cc1
InChIInChI=1S/C22H23N3O2/c1-14-5-4-6-16(11-14)23-22-21-19(12-15(2)13-20(21)26)25(24-22)17-7-9-18(27-3)10-8-17/h4-11,15H,12-13H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyCKAXLXVYVLSYKP-HNNXBMFYSA-N
MW361.45 g/mol
LogP4.70
Rot. Bonds4

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

(6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one (PubChem CID 29157338) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name(6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
PubChem CID29157338
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(-n2nc(Nc3cccc(C)c3)c3c2C[C@H](C)CC3=O)cc1
InChIInChI=1S/C22H23N3O2/c1-14-5-4-6-16(11-14)23-22-21-19(12-15(2)13-20(21)26)25(24-22)17-7-9-18(27-3)10-8-17/h4-11,15H,12-13H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyCKAXLXVYVLSYKP-HNNXBMFYSA-N
XLogP4.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.70
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
3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035506
(6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 29157323
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
(6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109043
1-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903767
4-(3-methoxyanilino)-7-methyl-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43903150
(6S)-3-(2,4-dimethylanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109045
(6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109067
1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 16652748

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of (6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one (CID 29157338) is (6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for (6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for (6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one is COc1ccc(-n2nc(Nc3cccc(C)c3)c3c2C[C@H](C)CC3=O)cc1.
What is the InChIKey of (6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is CKAXLXVYVLSYKP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14-5-4-6-16(11-14)23-22-21-19(12-15(2)13-20(21)26)25(24-22)17-7-9-18(27-3)10-8-17/h4-11,15H,12-13H2,1-3H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one?
(6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 361.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 29157338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).