[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C22H21N3O4 — CID 7404923

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H21N3O4/c26-20-7-4-13-24(20)18-10-8-17(9-11-18)22(28)29-15-21(27)25-14-12-19(23-25)16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2
InChIKeySFLJLOXMTRBVDN-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.61
Rot. Bonds5

About [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 7404923) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID7404923
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H21N3O4/c26-20-7-4-13-24(20)18-10-8-17(9-11-18)22(28)29-15-21(27)25-14-12-19(23-25)16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2
InChIKeySFLJLOXMTRBVDN-UHFFFAOYSA-N
XLogP2.61
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] benzoate
CID 8648324
(2-anilino-2-oxoethyl) 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404789
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952818
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate
CID 9414174
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647180
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404793
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate
CID 7506487
(2-benzamido-2-oxoethyl) 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952883
[2-(N-methylanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952974
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-hydroxybenzoate
CID 8647274
[2-(4-bromophenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 3557850
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404784

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 7404923) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is SFLJLOXMTRBVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-20-7-4-13-24(20)18-10-8-17(9-11-18)22(28)29-15-21(27)25-14-12-19(23-25)16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 391.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7404923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).