2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid

C24H20BrN3O4 — CID 67909674

IUPAC2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid
SMILESCC1(c2ccccc2)C(=O)N(C(=O)O)N(C(=O)Nc2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C24H20BrN3O4/c1-24(17-10-6-3-7-11-17)20(16-8-4-2-5-9-16)27(28(21(24)29)23(31)32)22(30)26-19-14-12-18(25)13-15-19/h2-15,20H,1H3,(H,26,30)(H,31,32)
InChIKeyXZBNVXNKNSVAGN-UHFFFAOYSA-N
MW494.35 g/mol
LogP5.42
Rot. Bonds3

About 2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid

2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid (PubChem CID 67909674) has the molecular formula C24H20BrN3O4 and a molecular weight of 494.35 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid
PubChem CID67909674
Molecular FormulaC24H20BrN3O4
Molecular Weight494.35 g/mol
Exact Mass493.06
IUPAC Name2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid
SMILESCC1(c2ccccc2)C(=O)N(C(=O)O)N(C(=O)Nc2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C24H20BrN3O4/c1-24(17-10-6-3-7-11-17)20(16-8-4-2-5-9-16)27(28(21(24)29)23(31)32)22(30)26-19-14-12-18(25)13-15-19/h2-15,20H,1H3,(H,26,30)(H,31,32)
InChIKeyXZBNVXNKNSVAGN-UHFFFAOYSA-N
XLogP5.42
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid?
The IUPAC name of 2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid (CID 67909674) is 2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid is CC1(c2ccccc2)C(=O)N(C(=O)O)N(C(=O)Nc2ccc(Br)cc2)C1c1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid?
The InChIKey is XZBNVXNKNSVAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O4/c1-24(17-10-6-3-7-11-17)20(16-8-4-2-5-9-16)27(28(21(24)29)23(31)32)22(30)26-19-14-12-18(25)13-15-19/h2-15,20H,1H3,(H,26,30)(H,31,32).
What are the key properties of 2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid?
2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid has a molecular weight of 494.35 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid is sourced from PubChem (CID 67909674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).