2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid

C24H20BrN3O4 — CID 19038239

IUPAC2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(c2ccccc2)C(c2ccccc2)N1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H20BrN3O4/c25-18-11-13-19(14-12-18)26-24(32)28-22(17-9-5-2-6-10-17)21(16-7-3-1-4-8-16)23(31)27(28)15-20(29)30/h1-14,21-22H,15H2,(H,26,32)(H,29,30)
InChIKeyOQHABHIJTOUFPS-UHFFFAOYSA-N
MW494.35 g/mol
LogP4.65
Rot. Bonds5

About 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid

2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid (PubChem CID 19038239) has the molecular formula C24H20BrN3O4 and a molecular weight of 494.35 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid
PubChem CID19038239
Molecular FormulaC24H20BrN3O4
Molecular Weight494.35 g/mol
Exact Mass493.06
IUPAC Name2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(c2ccccc2)C(c2ccccc2)N1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H20BrN3O4/c25-18-11-13-19(14-12-18)26-24(32)28-22(17-9-5-2-6-10-17)21(16-7-3-1-4-8-16)23(31)27(28)15-20(29)30/h1-14,21-22H,15H2,(H,26,32)(H,29,30)
InChIKeyOQHABHIJTOUFPS-UHFFFAOYSA-N
XLogP4.65
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Bromophenylaminocarbonyl)-4,5-diphenyl-3-pyrazolidinone
CID 132190
1-Pyrazolidinecarboxamide, N-(4-bromophenyl)-3-oxo-4,5-diphenyl-, (4S,5R)-
CID 2802894
(4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide
CID 6956374
3-{[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-3-phenylpropanoyl]amino} propanoic acid
CID 71526459
{[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-3-phenylpropanoyl]amino}acetic acid
CID 71526462
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide
CID 44210042
methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate
CID 10940794
methyl (3S,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate
CID 101989762
methyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate
CID 134984808
Tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate
CID 19038238
2-[(4-Bromophenyl)carbamoyl]-4-methyl-5-oxo-3,4-diphenylpyrazolidine-1-carboxylic acid
CID 67909674
3-[[2-[(4-Bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 78098715

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid (CID 19038239) is 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(c2ccccc2)C(c2ccccc2)N1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid?
The InChIKey is OQHABHIJTOUFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O4/c25-18-11-13-19(14-12-18)26-24(32)28-22(17-9-5-2-6-10-17)21(16-7-3-1-4-8-16)23(31)27(28)15-20(29)30/h1-14,21-22H,15H2,(H,26,32)(H,29,30).
What are the key properties of 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid?
2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid has a molecular weight of 494.35 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetic acid is sourced from PubChem (CID 19038239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).