2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C23H27N3O3 — CID 134001135

IUPAC2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCOc1ccc(C2CCCN2CC(=O)N2CCC(c3ccccc3)=N2)cc1OC
InChIInChI=1S/C23H27N3O3/c1-28-21-11-10-18(15-22(21)29-2)20-9-6-13-25(20)16-23(27)26-14-12-19(24-26)17-7-4-3-5-8-17/h3-5,7-8,10-11,15,20H,6,9,12-14,16H2,1-2H3
InChIKeyRODJTCMLGLTTBA-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.48
Rot. Bonds6

About 2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 134001135) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID134001135
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCOc1ccc(C2CCCN2CC(=O)N2CCC(c3ccccc3)=N2)cc1OC
InChIInChI=1S/C23H27N3O3/c1-28-21-11-10-18(15-22(21)29-2)20-9-6-13-25(20)16-23(27)26-14-12-19(24-26)17-7-4-3-5-8-17/h3-5,7-8,10-11,15,20H,6,9,12-14,16H2,1-2H3
InChIKeyRODJTCMLGLTTBA-UHFFFAOYSA-N
XLogP3.48
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 37301071
2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 95327926
N-benzyl-2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 51728109
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766734
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488358
2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 78894098
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 166193721
ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
CID 47023459
1-(2-chloroprop-2-enyl)-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 134001152
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone
CID 55498364
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
3-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]benzamide
CID 136576676

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 134001135) is 2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is COc1ccc(C2CCCN2CC(=O)N2CCC(c3ccccc3)=N2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is RODJTCMLGLTTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-28-21-11-10-18(15-22(21)29-2)20-9-6-13-25(20)16-23(27)26-14-12-19(24-26)17-7-4-3-5-8-17/h3-5,7-8,10-11,15,20H,6,9,12-14,16H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 393.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 134001135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).