3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one

C30H31N3O3S — CID 157411200

IUPAC3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3ccccc3)C(c3ccnn3-c3ccccc3)C2)cc1
InChIInChI=1S/C30H31N3O3S/c1-2-37(35,36)26-16-13-23(14-17-26)15-18-30(34)32-21-27(24-9-5-3-6-10-24)28(22-32)29-19-20-31-33(29)25-11-7-4-8-12-25/h3-14,16-17,19-20,27-28H,2,15,18,21-22H2,1H3
InChIKeyWOIDDMXEBDDSRM-UHFFFAOYSA-N
MW513.66 g/mol
LogP5.01
Rot. Bonds8

About 3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one

3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 157411200) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is 3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID157411200
Molecular FormulaC30H31N3O3S
Molecular Weight513.66 g/mol
Exact Mass513.21
IUPAC Name3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3ccccc3)C(c3ccnn3-c3ccccc3)C2)cc1
InChIInChI=1S/C30H31N3O3S/c1-2-37(35,36)26-16-13-23(14-17-26)15-18-30(34)32-21-27(24-9-5-3-6-10-24)28(22-32)29-19-20-31-33(29)25-11-7-4-8-12-25/h3-14,16-17,19-20,27-28H,2,15,18,21-22H2,1H3
InChIKeyWOIDDMXEBDDSRM-UHFFFAOYSA-N
XLogP5.01
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one 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-[3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
CID 162247767
1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
CID 157177926
N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136426
1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
CID 158995321
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 120742335
1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one
CID 160950035
4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
CID 79179612
3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 146430665
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one;hydrochloride
CID 120749657
1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one
CID 147525855
1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529820

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one (CID 157411200) is 3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one is CCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3ccccc3)C(c3ccnn3-c3ccccc3)C2)cc1.
What is the InChIKey of 3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is WOIDDMXEBDDSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-2-37(35,36)26-16-13-23(14-17-26)15-18-30(34)32-21-27(24-9-5-3-6-10-24)28(22-32)29-19-20-31-33(29)25-11-7-4-8-12-25/h3-14,16-17,19-20,27-28H,2,15,18,21-22H2,1H3.
What are the key properties of 3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one?
3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 513.66 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 157411200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).