2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone

C21H29N3O3S — CID 9474570

IUPAC2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1C
InChIInChI=1S/C21H29N3O3S/c1-14-8-10-23(11-9-14)28(26,27)21-17(4)22-24(18(21)5)13-20(25)19-7-6-15(2)16(3)12-19/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeyIIBJHRPKFOAPNU-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.42
Rot. Bonds5

About 2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone

2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone (PubChem CID 9474570) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
PubChem CID9474570
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1C
InChIInChI=1S/C21H29N3O3S/c1-14-8-10-23(11-9-14)28(26,27)21-17(4)22-24(18(21)5)13-20(25)19-7-6-15(2)16(3)12-19/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeyIIBJHRPKFOAPNU-UHFFFAOYSA-N
XLogP3.42
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone 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

4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide
CID 53139501
3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 50794531
1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone
CID 9473665
4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2-methylphenyl)benzamide
CID 53139500
N-(5-chloro-2-methylphenyl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propanamide
CID 46345111
N-(3-acetylphenyl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propanamide
CID 46345123
N-[4-(difluoromethoxy)phenyl]-2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetamide
CID 26685907
4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 53139514
(3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone
CID 22578982
N-(2,4-difluorophenyl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propanamide
CID 46345113
1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine
CID 9474602
1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one
CID 50794589

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone (CID 9474570) is 2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)Cn2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1C.
What is the InChIKey of 2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is IIBJHRPKFOAPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-14-8-10-23(11-9-14)28(26,27)21-17(4)22-24(18(21)5)13-20(25)19-7-6-15(2)16(3)12-19/h6-7,12,14H,8-11,13H2,1-5H3.
What are the key properties of 2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone?
2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 403.55 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 9474570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).