1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione

C26H20BrN3O3 — CID 139259651

IUPAC1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione
SMILESCC1=NN(c2ccccc2)C(=O)C1(c1ccccc1)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C26H20BrN3O3/c1-17-26(18-8-4-2-5-9-18,25(33)30(28-17)21-10-6-3-7-11-21)22-16-23(31)29(24(22)32)20-14-12-19(27)13-15-20/h2-15,22H,16H2,1H3
InChIKeyKWXKRSDDLWBKCK-UHFFFAOYSA-N
MW502.37 g/mol
LogP4.69
Rot. Bonds4

About 1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione

1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione (PubChem CID 139259651) has the molecular formula C26H20BrN3O3 and a molecular weight of 502.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione
PubChem CID139259651
Molecular FormulaC26H20BrN3O3
Molecular Weight502.37 g/mol
Exact Mass501.07
IUPAC Name1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione
SMILESCC1=NN(c2ccccc2)C(=O)C1(c1ccccc1)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C26H20BrN3O3/c1-17-26(18-8-4-2-5-9-18,25(33)30(28-17)21-10-6-3-7-11-21)22-16-23(31)29(24(22)32)20-14-12-19(27)13-15-20/h2-15,22H,16H2,1H3
InChIKeyKWXKRSDDLWBKCK-UHFFFAOYSA-N
XLogP4.69
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione
CID 56965008
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 102315169
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione
CID 4256640
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidine-3-carboxylic acid
CID 46206658
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal
CID 71725303

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione (CID 139259651) is 1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione is CC1=NN(c2ccccc2)C(=O)C1(c1ccccc1)C1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione?
The InChIKey is KWXKRSDDLWBKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O3/c1-17-26(18-8-4-2-5-9-18,25(33)30(28-17)21-10-6-3-7-11-21)22-16-23(31)29(24(22)32)20-14-12-19(27)13-15-20/h2-15,22H,16H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione?
1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione has a molecular weight of 502.37 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 139259651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).