N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide

C12H12BrN3O3 — CID 110703549

IUPACN-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
SMILESCN1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H12BrN3O3/c1-16-12(19)9(11(18)15-16)6-10(17)14-8-4-2-7(13)3-5-8/h2-5,9H,6H2,1H3,(H,14,17)(H,15,18)
InChIKeyVVGBEBCAGJTPNA-UHFFFAOYSA-N
MW326.15 g/mol
LogP0.90
Rot. Bonds3

About N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide

N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide (PubChem CID 110703549) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
PubChem CID110703549
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC NameN-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
SMILESCN1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H12BrN3O3/c1-16-12(19)9(11(18)15-16)6-10(17)14-8-4-2-7(13)3-5-8/h2-5,9H,6H2,1H3,(H,14,17)(H,15,18)
InChIKeyVVGBEBCAGJTPNA-UHFFFAOYSA-N
XLogP0.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703591
N-(3,5-dimethylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703522
2-(1-methyl-3,5-dioxopyrazolidin-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 110703578
N-(2,6-difluorophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703624
N-(1H-indazol-6-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703585
N-(4-acetamidophenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703357
N-(4-bromophenyl)-2-(1-methylpiperidin-3-yl)acetamide
CID 110859696
2-(1-methyl-3,5-dioxopyrazolidin-4-yl)-N-(3-phenylpropyl)acetamide
CID 110703494
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703608
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide
CID 15577957
N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703339

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide (CID 110703549) is N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide is CN1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)C1=O.
What is the InChIKey of N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide?
The InChIKey is VVGBEBCAGJTPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-16-12(19)9(11(18)15-16)6-10(17)14-8-4-2-7(13)3-5-8/h2-5,9H,6H2,1H3,(H,14,17)(H,15,18).
What are the key properties of N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide?
N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide has a molecular weight of 326.15 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide is sourced from PubChem (CID 110703549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).