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

C37H46Cl4N4O3 — CID 67645836

IUPAC1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-octadec-3-enylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCC=CCCC1CC(=O)N(c2ccc(Cl)c(Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[nH]3)c2)C1=O
InChIInChI=1S/C37H46Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-21-34(46)44(37(26)48)28-19-20-29(39)32(24-28)42-33-25-35(47)45(43-33)36-30(40)22-27(38)23-31(36)41/h15-16,19-20,22-26,42-43H,2-14,17-18,21H2,1H3
InChIKeyYBXGHPBRVCXKLI-UHFFFAOYSA-N
MW736.61 g/mol
LogP11.83
Rot. Bonds20

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

1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-octadec-3-enylpyrrolidine-2,5-dione (PubChem CID 67645836) has the molecular formula C37H46Cl4N4O3 and a molecular weight of 736.61 g/mol. Its IUPAC name is 1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-octadec-3-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-octadec-3-enylpyrrolidine-2,5-dione
PubChem CID67645836
Molecular FormulaC37H46Cl4N4O3
Molecular Weight736.61 g/mol
Exact Mass734.23
IUPAC Name1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-octadec-3-enylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCC=CCCC1CC(=O)N(c2ccc(Cl)c(Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[nH]3)c2)C1=O
InChIInChI=1S/C37H46Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-21-34(46)44(37(26)48)28-19-20-29(39)32(24-28)42-33-25-35(47)45(43-33)36-30(40)22-27(38)23-31(36)41/h15-16,19-20,22-26,42-43H,2-14,17-18,21H2,1H3
InChIKeyYBXGHPBRVCXKLI-UHFFFAOYSA-N
XLogP11.83
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.61
LogP ≤ 511.83
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-octadec-3-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-octadec-3-enylpyrrolidine-2,5-dione (CID 67645836) is 1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-octadec-3-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-octadec-3-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-octadec-3-enylpyrrolidine-2,5-dione is CCCCCCCCCCCCCCC=CCCC1CC(=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-octadec-3-enylpyrrolidine-2,5-dione?
The InChIKey is YBXGHPBRVCXKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-21-34(46)44(37(26)48)28-19-20-29(39)32(24-28)42-33-25-35(47)45(43-33)36-30(40)22-27(38)23-31(36)41/h15-16,19-20,22-26,42-43H,2-14,17-18,21H2,1H3.
What are the key properties of 1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-octadec-3-enylpyrrolidine-2,5-dione?
1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-octadec-3-enylpyrrolidine-2,5-dione has a molecular weight of 736.61 g/mol, XLogP of 11.83, 20 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-octadec-3-enylpyrrolidine-2,5-dione is sourced from PubChem (CID 67645836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).