ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C21H28N4O5S — CID 56573441

IUPACethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)C1
InChIInChI=1S/C21H28N4O5S/c1-2-30-21(27)18-14-19(25(22-18)16-6-4-3-5-7-16)20(26)24-11-9-23(10-12-24)17-8-13-31(28,29)15-17/h3-7,17,19H,2,8-15H2,1H3
InChIKeyNAGWUCWWHCEYDE-UHFFFAOYSA-N
MW448.55 g/mol
LogP0.52
Rot. Bonds5

About ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56573441) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56573441
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Nameethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)C1
InChIInChI=1S/C21H28N4O5S/c1-2-30-21(27)18-14-19(25(22-18)16-6-4-3-5-7-16)20(26)24-11-9-23(10-12-24)17-8-13-31(28,29)15-17/h3-7,17,19H,2,8-15H2,1H3
InChIKeyNAGWUCWWHCEYDE-UHFFFAOYSA-N
XLogP0.52
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56521876
ethyl 2-phenyl-3-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3,4-dihydropyrazole-5-carboxylate
CID 56508532
ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 75387915
ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate
CID 113109673
ethyl 3-(3,3-dimethylmorpholine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508535
methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate
CID 56556561
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
CID 51935043
ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508277
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56507125
(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 95657417
ethyl (3R)-3-[3-(2-hydroxyethoxy)propylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 97347195

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56573441) is ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)C1.
What is the InChIKey of ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is NAGWUCWWHCEYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-2-30-21(27)18-14-19(25(22-18)16-6-4-3-5-7-16)20(26)24-11-9-23(10-12-24)17-8-13-31(28,29)15-17/h3-7,17,19H,2,8-15H2,1H3.
What are the key properties of ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56573441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).