(6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one

C21H22N4O2 — CID 41387110

IUPAC(6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(C)nn(-c4nc(C)cc(C)n4)c3C2)cc1
InChIInChI=1S/C21H22N4O2/c1-12-9-13(2)23-21(22-12)25-18-10-16(11-19(26)20(18)14(3)24-25)15-5-7-17(27-4)8-6-15/h5-9,16H,10-11H2,1-4H3/t16-/m0/s1
InChIKeyGSYBERCNRPOSLU-INIZCTEOSA-N
MW362.43 g/mol
LogP3.51
Rot. Bonds3

About (6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one

(6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 41387110) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name(6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID41387110
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(C)nn(-c4nc(C)cc(C)n4)c3C2)cc1
InChIInChI=1S/C21H22N4O2/c1-12-9-13(2)23-21(22-12)25-18-10-16(11-19(26)20(18)14(3)24-25)15-5-7-17(27-4)8-6-15/h5-9,16H,10-11H2,1-4H3/t16-/m0/s1
InChIKeyGSYBERCNRPOSLU-INIZCTEOSA-N
XLogP3.51
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 41285980
(6S)-1-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 41455676
(6R)-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 29101050
(6R)-6-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 29101048
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one
CID 17168557
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
CID 16584391
(6R)-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
CID 41286075
1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 16585107
(6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 29101008
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893108
1-(4,6-dimethylpyrimidin-2-yl)-6-(2-methoxyphenyl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
CID 16584395
(6S)-3-methyl-1-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 29100926

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of (6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one (CID 41387110) is (6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for (6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for (6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one is COc1ccc([C@@H]2CC(=O)c3c(C)nn(-c4nc(C)cc(C)n4)c3C2)cc1.
What is the InChIKey of (6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is GSYBERCNRPOSLU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-12-9-13(2)23-21(22-12)25-18-10-16(11-19(26)20(18)14(3)24-25)15-5-7-17(27-4)8-6-15/h5-9,16H,10-11H2,1-4H3/t16-/m0/s1.
What are the key properties of (6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
(6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 362.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 41387110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).