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

C25H25N5O5 — CID 5068175

IUPACdiethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)N2N=C(c3ccccc3)CC2c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C25H25N5O5/c1-3-34-24(32)22-23(25(33)35-4-2)29(28-26-22)16-21(31)30-20(18-13-9-6-10-14-18)15-19(27-30)17-11-7-5-8-12-17/h5-14,20H,3-4,15-16H2,1-2H3
InChIKeyJSLWMMDDPWYOOJ-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.01
Rot. Bonds8

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

diethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 5068175) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is diethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID5068175
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Namediethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)N2N=C(c3ccccc3)CC2c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C25H25N5O5/c1-3-34-24(32)22-23(25(33)35-4-2)29(28-26-22)16-21(31)30-20(18-13-9-6-10-14-18)15-19(27-30)17-11-7-5-8-12-17/h5-14,20H,3-4,15-16H2,1-2H3
InChIKeyJSLWMMDDPWYOOJ-UHFFFAOYSA-N
XLogP3.01
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 5068175) is diethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccccc3)CC2c2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is JSLWMMDDPWYOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-3-34-24(32)22-23(25(33)35-4-2)29(28-26-22)16-21(31)30-20(18-13-9-6-10-14-18)15-19(27-30)17-11-7-5-8-12-17/h5-14,20H,3-4,15-16H2,1-2H3.
What are the key properties of diethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate?
diethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 475.51 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 5068175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).