diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate

C32H36N2O4 — CID 44614768

IUPACdiethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(CCc2ccccc2)N(CCc2ccccc2)C1Cc1ccccc1
InChIInChI=1S/C32H36N2O4/c1-3-37-31(35)29-28(24-27-18-12-7-13-19-27)33(22-20-25-14-8-5-9-15-25)34(30(29)32(36)38-4-2)23-21-26-16-10-6-11-17-26/h5-19,28H,3-4,20-24H2,1-2H3
InChIKeyOUDGHLCZFDBIEX-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.00
Rot. Bonds12

About diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate

diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate (PubChem CID 44614768) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate
PubChem CID44614768
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Namediethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(CCc2ccccc2)N(CCc2ccccc2)C1Cc1ccccc1
InChIInChI=1S/C32H36N2O4/c1-3-37-31(35)29-28(24-27-18-12-7-13-19-27)33(22-20-25-14-8-5-9-15-25)34(30(29)32(36)38-4-2)23-21-26-16-10-6-11-17-26/h5-19,28H,3-4,20-24H2,1-2H3
InChIKeyOUDGHLCZFDBIEX-UHFFFAOYSA-N
XLogP5.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate (CID 44614768) is diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(CCc2ccccc2)N(CCc2ccccc2)C1Cc1ccccc1.
What is the InChIKey of diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate?
The InChIKey is OUDGHLCZFDBIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-3-37-31(35)29-28(24-27-18-12-7-13-19-27)33(22-20-25-14-8-5-9-15-25)34(30(29)32(36)38-4-2)23-21-26-16-10-6-11-17-26/h5-19,28H,3-4,20-24H2,1-2H3.
What are the key properties of diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate?
diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate has a molecular weight of 512.65 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 44614768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).