diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate

C26H26ClN5O6 — CID 4748145

IUPACdiethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)N2NC(c3ccc(Cl)cc3)=CC2c2ccc(OC)cc2)c1C(=O)OCC
InChIInChI=1S/C26H26ClN5O6/c1-4-37-25(34)23-24(26(35)38-5-2)31(30-28-23)15-22(33)32-21(17-8-12-19(36-3)13-9-17)14-20(29-32)16-6-10-18(27)11-7-16/h6-14,21,29H,4-5,15H2,1-3H3
InChIKeyUDPLHSUMAFXNHY-UHFFFAOYSA-N
MW539.98 g/mol
LogP3.42
Rot. Bonds9

About diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate

diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 4748145) has the molecular formula C26H26ClN5O6 and a molecular weight of 539.98 g/mol. Its IUPAC name is diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID4748145
Molecular FormulaC26H26ClN5O6
Molecular Weight539.98 g/mol
Exact Mass539.16
IUPAC Namediethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)N2NC(c3ccc(Cl)cc3)=CC2c2ccc(OC)cc2)c1C(=O)OCC
InChIInChI=1S/C26H26ClN5O6/c1-4-37-25(34)23-24(26(35)38-5-2)31(30-28-23)15-22(33)32-21(17-8-12-19(36-3)13-9-17)14-20(29-32)16-6-10-18(27)11-7-16/h6-14,21,29H,4-5,15H2,1-3H3
InChIKeyUDPLHSUMAFXNHY-UHFFFAOYSA-N
XLogP3.42
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.98
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate 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

[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2352034
1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 141201114
diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 5091273
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2339594
ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 50905377
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2405159
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2443402
diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate
CID 13414023
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2466356

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate (CID 4748145) is diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CC(=O)N2NC(c3ccc(Cl)cc3)=CC2c2ccc(OC)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is UDPLHSUMAFXNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O6/c1-4-37-25(34)23-24(26(35)38-5-2)31(30-28-23)15-22(33)32-21(17-8-12-19(36-3)13-9-17)14-20(29-32)16-6-10-18(27)11-7-16/h6-14,21,29H,4-5,15H2,1-3H3.
What are the key properties of diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate?
diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 539.98 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 4748145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).