1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid

C25H26N2O6 — CID 164677685

IUPAC1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid
SMILESCCCCC1(OC(=O)C2(C(=O)O)CCC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C25H26N2O6/c1-2-3-17-25(33-23(32)24(22(30)31)15-10-16-24)20(28)26(18-11-6-4-7-12-18)27(21(25)29)19-13-8-5-9-14-19/h4-9,11-14H,2-3,10,15-17H2,1H3,(H,30,31)
InChIKeyHZLJXGWEDKNSMV-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.71
Rot. Bonds8

About 1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid

1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid (PubChem CID 164677685) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid
PubChem CID164677685
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid
SMILESCCCCC1(OC(=O)C2(C(=O)O)CCC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C25H26N2O6/c1-2-3-17-25(33-23(32)24(22(30)31)15-10-16-24)20(28)26(18-11-6-4-7-12-18)27(21(25)29)19-13-8-5-9-14-19/h4-9,11-14H,2-3,10,15-17H2,1H3,(H,30,31)
InChIKeyHZLJXGWEDKNSMV-UHFFFAOYSA-N
XLogP3.71
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid (CID 164677685) is 1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid is CCCCC1(OC(=O)C2(C(=O)O)CCC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid?
The InChIKey is HZLJXGWEDKNSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-2-3-17-25(33-23(32)24(22(30)31)15-10-16-24)20(28)26(18-11-6-4-7-12-18)27(21(25)29)19-13-8-5-9-14-19/h4-9,11-14H,2-3,10,15-17H2,1H3,(H,30,31).
What are the key properties of 1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid?
1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid has a molecular weight of 450.49 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 164677685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).