4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid

C27H26N2O4 — CID 70618307

IUPAC4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid
SMILESCCCCC1(Cc2ccc(C(=O)O)cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C27H26N2O4/c1-2-3-18-27(19-20-14-16-21(17-15-20)24(30)31)25(32)28(22-10-6-4-7-11-22)29(26(27)33)23-12-8-5-9-13-23/h4-17H,2-3,18-19H2,1H3,(H,30,31)
InChIKeyRPKSWEJCNGZCFC-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.10
Rot. Bonds8

About 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid

4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid (PubChem CID 70618307) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid
PubChem CID70618307
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid
SMILESCCCCC1(Cc2ccc(C(=O)O)cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C27H26N2O4/c1-2-3-18-27(19-20-14-16-21(17-15-20)24(30)31)25(32)28(22-10-6-4-7-11-22)29(26(27)33)23-12-8-5-9-13-23/h4-17H,2-3,18-19H2,1H3,(H,30,31)
InChIKeyRPKSWEJCNGZCFC-UHFFFAOYSA-N
XLogP5.10
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
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 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid (CID 70618307) is 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid is CCCCC1(Cc2ccc(C(=O)O)cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid?
The InChIKey is RPKSWEJCNGZCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-2-3-18-27(19-20-14-16-21(17-15-20)24(30)31)25(32)28(22-10-6-4-7-11-22)29(26(27)33)23-12-8-5-9-13-23/h4-17H,2-3,18-19H2,1H3,(H,30,31).
What are the key properties of 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid?
4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 70618307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).