[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone

C23H29N5O3S — CID 17481606

IUPAC[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C23H29N5O3S/c1-15(2)28-22-21(14-24-28)20(13-18(5)25-22)23(29)26-8-10-27(11-9-26)32(30,31)19-7-6-16(3)17(4)12-19/h6-7,12-15H,8-11H2,1-5H3
InChIKeyGQSTUXMMJMKGGB-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.08
Rot. Bonds4

About [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone

[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone (PubChem CID 17481606) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
PubChem CID17481606
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C23H29N5O3S/c1-15(2)28-22-21(14-24-28)20(13-18(5)25-22)23(29)26-8-10-27(11-9-26)32(30,31)19-7-6-16(3)17(4)12-19/h6-7,12-15H,8-11H2,1-5H3
InChIKeyGQSTUXMMJMKGGB-UHFFFAOYSA-N
XLogP3.08
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-hydroxyethyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 110882472
(4-aminopiperidin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride
CID 75526408
[4-(methylaminomethyl)piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 119542694
[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30436259
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 30951385
[(3R)-3-aminopyrrolidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 119409294
N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide
CID 43045278
1-[4-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 34840164
(2,4-dichlorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27562835
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-7-yl)methanone
CID 38208820
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 110921318
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429817

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The IUPAC name of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone (CID 17481606) is [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone is Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2cnn(C(C)C)c2n1.
What is the InChIKey of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The InChIKey is GQSTUXMMJMKGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-15(2)28-22-21(14-24-28)20(13-18(5)25-22)23(29)26-8-10-27(11-9-26)32(30,31)19-7-6-16(3)17(4)12-19/h6-7,12-15H,8-11H2,1-5H3.
What are the key properties of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone?
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone has a molecular weight of 455.58 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 17481606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).