1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione

C27H26Cl4N4O3 — CID 67932869

IUPAC1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione
SMILESCCCCCCC=CC1CC(=O)N(c2ccc(Cl)c(Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[nH]3)c2)C1=O
InChIInChI=1S/C27H26Cl4N4O3/c1-2-3-4-5-6-7-8-16-11-24(36)34(27(16)38)18-9-10-19(29)22(14-18)32-23-15-25(37)35(33-23)26-20(30)12-17(28)13-21(26)31/h7-10,12-16,32-33H,2-6,11H2,1H3
InChIKeyVOBRUJDMOOEMEU-UHFFFAOYSA-N
MW596.34 g/mol
LogP7.93
Rot. Bonds10

About 1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione

1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione (PubChem CID 67932869) has the molecular formula C27H26Cl4N4O3 and a molecular weight of 596.34 g/mol. Its IUPAC name is 1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione
PubChem CID67932869
Molecular FormulaC27H26Cl4N4O3
Molecular Weight596.34 g/mol
Exact Mass594.08
IUPAC Name1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione
SMILESCCCCCCC=CC1CC(=O)N(c2ccc(Cl)c(Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[nH]3)c2)C1=O
InChIInChI=1S/C27H26Cl4N4O3/c1-2-3-4-5-6-7-8-16-11-24(36)34(27(16)38)18-9-10-19(29)22(14-18)32-23-15-25(37)35(33-23)26-20(30)12-17(28)13-21(26)31/h7-10,12-16,32-33H,2-6,11H2,1H3
InChIKeyVOBRUJDMOOEMEU-UHFFFAOYSA-N
XLogP7.93
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.34
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione?
The IUPAC name of 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) is 1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione is CCCCCCC=CC1CC(=O)N(c2ccc(Cl)c(Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[nH]3)c2)C1=O.
What is the InChIKey of 1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione?
The InChIKey is VOBRUJDMOOEMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl4N4O3/c1-2-3-4-5-6-7-8-16-11-24(36)34(27(16)38)18-9-10-19(29)22(14-18)32-23-15-25(37)35(33-23)26-20(30)12-17(28)13-21(26)31/h7-10,12-16,32-33H,2-6,11H2,1H3.
What are the key properties of 1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione?
1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione has a molecular weight of 596.34 g/mol, XLogP of 7.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione is sourced from PubChem (CID 67932869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).