(1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C27H21N3O4 — CID 55392353

IUPAC(1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C27H21N3O4/c31-24-15-16-25(32)30(24)23-13-11-20(12-14-23)27(33)34-18-21-17-29(22-9-5-2-6-10-22)28-26(21)19-7-3-1-4-8-19/h1-14,17H,15-16,18H2
InChIKeyUVJJNPFRKIYFLS-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.55
Rot. Bonds6

About (1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate

(1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 55392353) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID55392353
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name(1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C27H21N3O4/c31-24-15-16-25(32)30(24)23-13-11-20(12-14-23)27(33)34-18-21-17-29(22-9-5-2-6-10-22)28-26(21)19-7-3-1-4-8-19/h1-14,17H,15-16,18H2
InChIKeyUVJJNPFRKIYFLS-UHFFFAOYSA-N
XLogP4.55
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
CID 2119337
(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate
CID 7697736
(2-methoxyphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204277
(1,3-diphenylpyrazol-4-yl)methyl 2-methoxyacetate
CID 7700000
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2093777
(1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2093367
[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate
CID 2505023
[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate
CID 4661548
(1,3-diphenylpyrazol-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 27270686
(1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7700088
(1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate
CID 71896521
(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3470522

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 55392353) is (1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C(OCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of (1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is UVJJNPFRKIYFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c31-24-15-16-25(32)30(24)23-13-11-20(12-14-23)27(33)34-18-21-17-29(22-9-5-2-6-10-22)28-26(21)19-7-3-1-4-8-19/h1-14,17H,15-16,18H2.
What are the key properties of (1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
(1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 451.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55392353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).