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

C13H14BrN3O3 — CID 110703591

IUPACN-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
SMILESCc1cc(NC(=O)CC2C(=O)NN(C)C2=O)ccc1Br
InChIInChI=1S/C13H14BrN3O3/c1-7-5-8(3-4-10(7)14)15-11(18)6-9-12(19)16-17(2)13(9)20/h3-5,9H,6H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyFEUDNZLQVAYTDV-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.21
Rot. Bonds3

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

N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide (PubChem CID 110703591) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
PubChem CID110703591
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
SMILESCc1cc(NC(=O)CC2C(=O)NN(C)C2=O)ccc1Br
InChIInChI=1S/C13H14BrN3O3/c1-7-5-8(3-4-10(7)14)15-11(18)6-9-12(19)16-17(2)13(9)20/h3-5,9H,6H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyFEUDNZLQVAYTDV-UHFFFAOYSA-N
XLogP1.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.21
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-(3,5-dimethylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703522
N-(2,4-dimethylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703519
N-(1H-indazol-6-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703585
N-(4-bromo-3-methylphenyl)-2-cyclopentylacetamide
CID 2679466
N-(4-bromo-3-methylphenyl)-2-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)acetamide
CID 74925281
N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703339
2-(1-methyl-3,5-dioxopyrazolidin-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 110703578
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
N-(4-bromo-3-methylphenyl)-2-(4-fluorophenyl)acetamide
CID 4798945
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 773010
N-(4-bromo-3-methylphenyl)-2-(pentylamino)acetamide
CID 109005999
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperidin-1-yl)propanamide;hydrochloride
CID 23724258

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide (CID 110703591) is N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide is Cc1cc(NC(=O)CC2C(=O)NN(C)C2=O)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide?
The InChIKey is FEUDNZLQVAYTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-7-5-8(3-4-10(7)14)15-11(18)6-9-12(19)16-17(2)13(9)20/h3-5,9H,6H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide?
N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide has a molecular weight of 340.18 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide is sourced from PubChem (CID 110703591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).