N-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide

C10H17N3O3 — CID 110703633

IUPACN-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide
SMILESCCC(C)NC(=O)CCC1C(=O)NNC1=O
InChIInChI=1S/C10H17N3O3/c1-3-6(2)11-8(14)5-4-7-9(15)12-13-10(7)16/h6-7H,3-5H2,1-2H3,(H,11,14)(H,12,15)(H,13,16)
InChIKeyGURLHXHCCBNERG-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.54
Rot. Bonds5

About N-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide

N-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide (PubChem CID 110703633) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is N-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide
PubChem CID110703633
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC NameN-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide
SMILESCCC(C)NC(=O)CCC1C(=O)NNC1=O
InChIInChI=1S/C10H17N3O3/c1-3-6(2)11-8(14)5-4-7-9(15)12-13-10(7)16/h6-7H,3-5H2,1-2H3,(H,11,14)(H,12,15)(H,13,16)
InChIKeyGURLHXHCCBNERG-UHFFFAOYSA-N
XLogP-0.54
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.54
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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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide?
The IUPAC name of N-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide (CID 110703633) is N-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide.
What is the SMILES notation for N-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide?
The canonical SMILES for N-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide is CCC(C)NC(=O)CCC1C(=O)NNC1=O.
What is the InChIKey of N-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide?
The InChIKey is GURLHXHCCBNERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-3-6(2)11-8(14)5-4-7-9(15)12-13-10(7)16/h6-7H,3-5H2,1-2H3,(H,11,14)(H,12,15)(H,13,16).
What are the key properties of N-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide?
N-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide has a molecular weight of 227.26 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(3,5-dioxopyrazolidin-4-yl)propanamide is sourced from PubChem (CID 110703633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).