[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone

C21H25N5O3S — CID 36997767

IUPAC[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(C)c4nc3C)CC2)cc1
InChIInChI=1S/C21H25N5O3S/c1-14-5-7-17(8-6-14)30(28,29)26-11-9-25(10-12-26)21(27)19-13-18-16(3)23-24(4)20(18)22-15(19)2/h5-8,13H,9-12H2,1-4H3
InChIKeyQGOCNIPXIBYKBM-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.04
Rot. Bonds3

About [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone

[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone (PubChem CID 36997767) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
PubChem CID36997767
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(C)c4nc3C)CC2)cc1
InChIInChI=1S/C21H25N5O3S/c1-14-5-7-17(8-6-14)30(28,29)26-11-9-25(10-12-26)21(27)19-13-18-16(3)23-24(4)20(18)22-15(19)2/h5-8,13H,9-12H2,1-4H3
InChIKeyQGOCNIPXIBYKBM-UHFFFAOYSA-N
XLogP2.04
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidine-4-carboxylic acid
CID 119349284
(2-hydroxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27508668
1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid
CID 19496382
(2,5-dimethylthiophen-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9368543
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
(2,4-dichlorophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4807172
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16609853
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948
(2-hydroxy-4-methylphenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 34231889
1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]quinolin-2-one
CID 55755455
4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 41447194
(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17026577

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The IUPAC name of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone (CID 36997767) is [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(C)c4nc3C)CC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The InChIKey is QGOCNIPXIBYKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-5-7-17(8-6-14)30(28,29)26-11-9-25(10-12-26)21(27)19-13-18-16(3)23-24(4)20(18)22-15(19)2/h5-8,13H,9-12H2,1-4H3.
What are the key properties of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone has a molecular weight of 427.53 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 36997767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).