3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

C38H47Cl3N4O4 — CID 170847949

IUPAC3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
SMILESCCCCCCCCC=CCCCCCCCCC1CC(=O)N(c2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)C1=O
InChIInChI=1S/C38H47Cl3N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23-34(46)44(38(28)49)30-21-18-20-27(22-30)37(48)42-33-26-35(47)45(43-33)36-31(40)24-29(39)25-32(36)41/h9-10,18,20-22,24-25,28H,2-8,11-17,19,23,26H2,1H3,(H,42,43,48)
InChIKeyBXGJGJQVGKRWJG-UHFFFAOYSA-N
MW730.18 g/mol
LogP10.43
Rot. Bonds19

About 3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (PubChem CID 170847949) has the molecular formula C38H47Cl3N4O4 and a molecular weight of 730.18 g/mol. Its IUPAC name is 3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
PubChem CID170847949
Molecular FormulaC38H47Cl3N4O4
Molecular Weight730.18 g/mol
Exact Mass728.27
IUPAC Name3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
SMILESCCCCCCCCC=CCCCCCCCCC1CC(=O)N(c2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)C1=O
InChIInChI=1S/C38H47Cl3N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23-34(46)44(38(28)49)30-21-18-20-27(22-30)37(48)42-33-26-35(47)45(43-33)36-31(40)24-29(39)25-32(36)41/h9-10,18,20-22,24-25,28H,2-8,11-17,19,23,26H2,1H3,(H,42,43,48)
InChIKeyBXGJGJQVGKRWJG-UHFFFAOYSA-N
XLogP10.43
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.18
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide 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-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 101319910
3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 23558559
[4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate
CID 155898585
1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione
CID 135754228
(3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione
CID 99657635
1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione
CID 67932869
3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide
CID 170751707
N-[1-(3,5-dichloro-4-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide
CID 101318606
N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 2893011
3-(2,5-dioxopyrrolidin-1-yl)-N-octylbenzamide
CID 125135751
(3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione
CID 98105838
N-[3-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 1080723

Frequently Asked Questions

What is the IUPAC name of 3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?
The IUPAC name of 3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (CID 170847949) is 3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?
The canonical SMILES for 3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is CCCCCCCCC=CCCCCCCCCC1CC(=O)N(c2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)C1=O.
What is the InChIKey of 3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?
The InChIKey is BXGJGJQVGKRWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47Cl3N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23-34(46)44(38(28)49)30-21-18-20-27(22-30)37(48)42-33-26-35(47)45(43-33)36-31(40)24-29(39)25-32(36)41/h9-10,18,20-22,24-25,28H,2-8,11-17,19,23,26H2,1H3,(H,42,43,48).
What are the key properties of 3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?
3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide has a molecular weight of 730.18 g/mol, XLogP of 10.43, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 170847949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).