4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

C21H23N5O2S — CID 164621405

IUPAC4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CC(c3ccc(-n4ccnc4)cc3)=NN2S(C)(=O)=O)cc1
InChIInChI=1S/C21H23N5O2S/c1-24(2)18-8-6-17(7-9-18)21-14-20(23-26(21)29(3,27)28)16-4-10-19(11-5-16)25-13-12-22-15-25/h4-13,15,21H,14H2,1-3H3
InChIKeyCUPXUPGTINCBQP-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.05
Rot. Bonds5

About 4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (PubChem CID 164621405) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
PubChem CID164621405
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CC(c3ccc(-n4ccnc4)cc3)=NN2S(C)(=O)=O)cc1
InChIInChI=1S/C21H23N5O2S/c1-24(2)18-8-6-17(7-9-18)21-14-20(23-26(21)29(3,27)28)16-4-10-19(11-5-16)25-13-12-22-15-25/h4-13,15,21H,14H2,1-3H3
InChIKeyCUPXUPGTINCBQP-UHFFFAOYSA-N
XLogP3.05
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline 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

N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)methanesulfonamide
CID 1482877
N-Benzyl-N-[6-cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydro-quinolin-3-yl]-methanesulfonamide
CID 18177084
N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]propane-1-sulfonamide
CID 49781661
US9725436, Entry 12
CID 121481875
US9725436, Entry 11
CID 121481900
4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 46567082
N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclopropanesulfonamide
CID 49781870
1-(difluoromethylsulfonyl)-4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine
CID 145962564
Dimethyl({4-[1-benzylimidazol-4-yl]phenyl}diazenyl)amine
CID 826309
N-[4-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide iodide
CID 13763398
5,6-Dihydro-3-methyl-8-[4-((methylsulfonyl)amino)phenyl]-imidazo[1,5-a]pyridine
CID 13810558
N-[4-(2,3-dimethyl-5,6-dihydroimidazo[1,5-a]pyridin-2-ium-8-yl)phenyl]methanesulfonamide iodide
CID 13948326

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (CID 164621405) is 4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2CC(c3ccc(-n4ccnc4)cc3)=NN2S(C)(=O)=O)cc1.
What is the InChIKey of 4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The InChIKey is CUPXUPGTINCBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-24(2)18-8-6-17(7-9-18)21-14-20(23-26(21)29(3,27)28)16-4-10-19(11-5-16)25-13-12-22-15-25/h4-13,15,21H,14H2,1-3H3.
What are the key properties of 4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline has a molecular weight of 409.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-imidazol-1-ylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 164621405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).