1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid

C10H7ClN2O4 — CID 86584655

IUPAC1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid
SMILESO=C(O)C1NN(c2ccc(Cl)cc2)C(=O)C1=O
InChIInChI=1S/C10H7ClN2O4/c11-5-1-3-6(4-2-5)13-9(15)8(14)7(12-13)10(16)17/h1-4,7,12H,(H,16,17)
InChIKeyIQEAYRYQGZTXQF-UHFFFAOYSA-N
MW254.63 g/mol
LogP0.21
Rot. Bonds2

About 1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid

1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid (PubChem CID 86584655) has the molecular formula C10H7ClN2O4 and a molecular weight of 254.63 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid
PubChem CID86584655
Molecular FormulaC10H7ClN2O4
Molecular Weight254.63 g/mol
Exact Mass254.01
IUPAC Name1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid
SMILESO=C(O)C1NN(c2ccc(Cl)cc2)C(=O)C1=O
InChIInChI=1S/C10H7ClN2O4/c11-5-1-3-6(4-2-5)13-9(15)8(14)7(12-13)10(16)17/h1-4,7,12H,(H,16,17)
InChIKeyIQEAYRYQGZTXQF-UHFFFAOYSA-N
XLogP0.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid (CID 86584655) is 1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid is O=C(O)C1NN(c2ccc(Cl)cc2)C(=O)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid?
The InChIKey is IQEAYRYQGZTXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O4/c11-5-1-3-6(4-2-5)13-9(15)8(14)7(12-13)10(16)17/h1-4,7,12H,(H,16,17).
What are the key properties of 1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid?
1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid has a molecular weight of 254.63 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid is sourced from PubChem (CID 86584655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).