ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate

C26H30N4O4 — CID 54576177

IUPACethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CC(C(=O)N2C(=O)CC(C)(C)N2Cc2ccccc2)=NN1
InChIInChI=1S/C26H30N4O4/c1-4-34-24(33)26(15-19-11-7-5-8-12-19)16-21(27-28-26)23(32)30-22(31)17-25(2,3)29(30)18-20-13-9-6-10-14-20/h5-14,28H,4,15-18H2,1-3H3
InChIKeyYRNTUFICPXFQCD-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.84
Rot. Bonds7

About ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate

ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate (PubChem CID 54576177) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate
PubChem CID54576177
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Nameethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CC(C(=O)N2C(=O)CC(C)(C)N2Cc2ccccc2)=NN1
InChIInChI=1S/C26H30N4O4/c1-4-34-24(33)26(15-19-11-7-5-8-12-19)16-21(27-28-26)23(32)30-22(31)17-25(2,3)29(30)18-20-13-9-6-10-14-20/h5-14,28H,4,15-18H2,1-3H3
InChIKeyYRNTUFICPXFQCD-UHFFFAOYSA-N
XLogP2.84
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate with MolForge

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Related Compounds

1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one
CID 11483054
1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one
CID 25212904
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one
CID 101421866
ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
CID 83854421
1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one
CID 25213388
5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid
CID 149159712
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one
CID 25216316
ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate
CID 20700253
diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate
CID 177394633
ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate
CID 95731690

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate (CID 54576177) is ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1(Cc2ccccc2)CC(C(=O)N2C(=O)CC(C)(C)N2Cc2ccccc2)=NN1.
What is the InChIKey of ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate?
The InChIKey is YRNTUFICPXFQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-4-34-24(33)26(15-19-11-7-5-8-12-19)16-21(27-28-26)23(32)30-22(31)17-25(2,3)29(30)18-20-13-9-6-10-14-20/h5-14,28H,4,15-18H2,1-3H3.
What are the key properties of ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate?
ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 54576177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).