1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione

C37H48Cl4N4O3 — CID 23454175

IUPAC1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCC1CC(=O)N(N(c2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c2ccccc2Cl)C1=O
InChIInChI=1S/C37H48Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-23-35(47)45(37(27)48)44(32-22-19-18-21-29(32)39)33-26-34(46)43(42-33)36-30(40)24-28(38)25-31(36)41/h18-19,21-22,24-27,42H,2-17,20,23H2,1H3
InChIKeyFYNDDNSYHLYGSK-UHFFFAOYSA-N
MW738.63 g/mol
LogP11.86
Rot. Bonds21

About 1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione

1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione (PubChem CID 23454175) has the molecular formula C37H48Cl4N4O3 and a molecular weight of 738.63 g/mol. Its IUPAC name is 1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione
PubChem CID23454175
Molecular FormulaC37H48Cl4N4O3
Molecular Weight738.63 g/mol
Exact Mass736.25
IUPAC Name1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCC1CC(=O)N(N(c2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c2ccccc2Cl)C1=O
InChIInChI=1S/C37H48Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-23-35(47)45(37(27)48)44(32-22-19-18-21-29(32)39)33-26-34(46)43(42-33)36-30(40)24-28(38)25-31(36)41/h18-19,21-22,24-27,42H,2-17,20,23H2,1H3
InChIKeyFYNDDNSYHLYGSK-UHFFFAOYSA-N
XLogP11.86
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.63
LogP ≤ 511.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione?
The IUPAC name of 1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione (CID 23454175) is 1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione is CCCCCCCCCCCCCCCCCCC1CC(=O)N(N(c2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c2ccccc2Cl)C1=O.
What is the InChIKey of 1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione?
The InChIKey is FYNDDNSYHLYGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-23-35(47)45(37(27)48)44(32-22-19-18-21-29(32)39)33-26-34(46)43(42-33)36-30(40)24-28(38)25-31(36)41/h18-19,21-22,24-27,42H,2-17,20,23H2,1H3.
What are the key properties of 1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione?
1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione has a molecular weight of 738.63 g/mol, XLogP of 11.86, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]anilino)-3-octadecylpyrrolidine-2,5-dione is sourced from PubChem (CID 23454175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).