N-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide

C14H17N3O3 — CID 110703727

IUPACN-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide
SMILESCc1cc(C)cc(NC(=O)CCC2C(=O)NNC2=O)c1
InChIInChI=1S/C14H17N3O3/c1-8-5-9(2)7-10(6-8)15-12(18)4-3-11-13(19)16-17-14(11)20/h5-7,11H,3-4H2,1-2H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyCQVNAEFPZZCFEZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.80
Rot. Bonds4

About N-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide

N-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide (PubChem CID 110703727) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide
PubChem CID110703727
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide
SMILESCc1cc(C)cc(NC(=O)CCC2C(=O)NNC2=O)c1
InChIInChI=1S/C14H17N3O3/c1-8-5-9(2)7-10(6-8)15-12(18)4-3-11-13(19)16-17-14(11)20/h5-7,11H,3-4H2,1-2H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyCQVNAEFPZZCFEZ-UHFFFAOYSA-N
XLogP0.80
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.80
H-Bond Donors ≤ 53
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)-3-(1-methylpiperidin-4-yl)propanamide
CID 110857468
N-(3,5-dimethylphenyl)-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanamide
CID 5305481
N-(3-bromo-5-methylphenyl)-3-piperidin-4-ylpropanamide
CID 107583461
N-(3,5-dimethylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703522
2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(3,5-dimethylphenyl)acetamide
CID 7195425
N-(4-bromo-3,5-dimethylphenyl)-3-pyrrolidin-3-ylpropanamide
CID 107574186
N'-(3,5-dimethylphenyl)-N-(4-methylphenyl)decanediamide
CID 173312766
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546514
N-(3,5-dimethylphenyl)-3-(4-fluoroanilino)propanamide
CID 109035607
3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide
CID 110703759
N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703339
N-(3,5-dimethylphenyl)-4-(ethylamino)butanamide
CID 67275978

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide (CID 110703727) is N-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide is Cc1cc(C)cc(NC(=O)CCC2C(=O)NNC2=O)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide?
The InChIKey is CQVNAEFPZZCFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8-5-9(2)7-10(6-8)15-12(18)4-3-11-13(19)16-17-14(11)20/h5-7,11H,3-4H2,1-2H3,(H,15,18)(H,16,19)(H,17,20).
What are the key properties of N-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide?
N-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide has a molecular weight of 275.31 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-(3,5-dioxopyrazolidin-4-yl)propanamide is sourced from PubChem (CID 110703727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).