(2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate

C27H23ClN4O2S — CID 2859397

IUPAC(2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(\SC1CC(=O)N(c2ccccc2)C1=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN4O2S/c1-17-7-9-18(10-8-17)22-15-23(19-11-13-20(28)14-12-19)32(30-22)27(29)35-24-16-25(33)31(26(24)34)21-5-3-2-4-6-21/h2-14,23-24,29H,15-16H2,1H3/b29-27-
InChIKeySPBHQNIDJCELJN-OHYPFYFLSA-N
MW503.03 g/mol
LogP5.80
Rot. Bonds4

About (2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate

(2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 2859397) has the molecular formula C27H23ClN4O2S and a molecular weight of 503.03 g/mol. Its IUPAC name is (2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID2859397
Molecular FormulaC27H23ClN4O2S
Molecular Weight503.03 g/mol
Exact Mass502.12
IUPAC Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(\SC1CC(=O)N(c2ccccc2)C1=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN4O2S/c1-17-7-9-18(10-8-17)22-15-23(19-11-13-20(28)14-12-19)32(30-22)27(29)35-24-16-25(33)31(26(24)34)21-5-3-2-4-6-21/h2-14,23-24,29H,15-16H2,1H3/b29-27-
InChIKeySPBHQNIDJCELJN-OHYPFYFLSA-N
XLogP5.80
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.03
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate 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

[(3S)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 99641882
[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 99644046
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 124596956
[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 98172149
[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 98222762
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate
CID 124577773
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate
CID 124577753
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate
CID 98118516
[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate
CID 94860730
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
[(3R)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate
CID 98053189

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate (CID 2859397) is (2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for (2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for (2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate is [H]/N=C(\SC1CC(=O)N(c2ccccc2)C1=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of (2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is SPBHQNIDJCELJN-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H23ClN4O2S/c1-17-7-9-18(10-8-17)22-15-23(19-11-13-20(28)14-12-19)32(30-22)27(29)35-24-16-25(33)31(26(24)34)21-5-3-2-4-6-21/h2-14,23-24,29H,15-16H2,1H3/b29-27-.
What are the key properties of (2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
(2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 503.03 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 2859397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).