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

C32H37Cl3N4O4 — CID 101319910

IUPAC4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
SMILESCCCCCCCCCCCCC1CC(=O)N(c2ccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)cc2)C1=O
InChIInChI=1S/C32H37Cl3N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-22-17-28(40)38(32(22)43)24-15-13-21(14-16-24)31(42)36-27-20-29(41)39(37-27)30-25(34)18-23(33)19-26(30)35/h13-16,18-19,22H,2-12,17,20H2,1H3,(H,36,37,42)
InChIKeyKYJYMIOBJVYERH-UHFFFAOYSA-N
MW648.03 g/mol
LogP8.32
Rot. Bonds14

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

4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (PubChem CID 101319910) has the molecular formula C32H37Cl3N4O4 and a molecular weight of 648.03 g/mol. Its IUPAC name is 4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
PubChem CID101319910
Molecular FormulaC32H37Cl3N4O4
Molecular Weight648.03 g/mol
Exact Mass646.19
IUPAC Name4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
SMILESCCCCCCCCCCCCC1CC(=O)N(c2ccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)cc2)C1=O
InChIInChI=1S/C32H37Cl3N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-22-17-28(40)38(32(22)43)24-15-13-21(14-16-24)31(42)36-27-20-29(41)39(37-27)30-25(34)18-23(33)19-26(30)35/h13-16,18-19,22H,2-12,17,20H2,1H3,(H,36,37,42)
InChIKeyKYJYMIOBJVYERH-UHFFFAOYSA-N
XLogP8.32
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.03
LogP ≤ 58.32
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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
1-(4-methoxyphenyl)-3-pentylpyrrolidine-2,5-dione
CID 141142430
(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
2-[4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-octylacetamide
CID 166462604
[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
4-[(3S)-3-butyl-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 98105119
2-(2,4-dimethylphenoxy)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide
CID 22967776
2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide
CID 67946229
4-fluoro-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)benzamide
CID 4086322
5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide
CID 21303650
1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione
CID 4182576
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (CID 101319910) is 4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is CCCCCCCCCCCCC1CC(=O)N(c2ccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)cc2)C1=O.
What is the InChIKey of 4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?
The InChIKey is KYJYMIOBJVYERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl3N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-22-17-28(40)38(32(22)43)24-15-13-21(14-16-24)31(42)36-27-20-29(41)39(37-27)30-25(34)18-23(33)19-26(30)35/h13-16,18-19,22H,2-12,17,20H2,1H3,(H,36,37,42).
What are the key properties of 4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?
4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide has a molecular weight of 648.03 g/mol, XLogP of 8.32, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 101319910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).