diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate

C21H22N2O4 — CID 4575855

IUPACdiethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
SMILESCCOC(=O)C1=NNC(c2ccccc2)(c2ccccc2)C1C(=O)OCC
InChIInChI=1S/C21H22N2O4/c1-3-26-19(24)17-18(20(25)27-4-2)22-23-21(17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17,23H,3-4H2,1-2H3
InChIKeyUFBGIOJISDMOII-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.63
Rot. Bonds6

About diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate

diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate (PubChem CID 4575855) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
PubChem CID4575855
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namediethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
SMILESCCOC(=O)C1=NNC(c2ccccc2)(c2ccccc2)C1C(=O)OCC
InChIInChI=1S/C21H22N2O4/c1-3-26-19(24)17-18(20(25)27-4-2)22-23-21(17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17,23H,3-4H2,1-2H3
InChIKeyUFBGIOJISDMOII-UHFFFAOYSA-N
XLogP2.63
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate?
The IUPAC name of diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate (CID 4575855) is diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate?
The canonical SMILES for diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate is CCOC(=O)C1=NNC(c2ccccc2)(c2ccccc2)C1C(=O)OCC.
What is the InChIKey of diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate?
The InChIKey is UFBGIOJISDMOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-26-19(24)17-18(20(25)27-4-2)22-23-21(17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17,23H,3-4H2,1-2H3.
What are the key properties of diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate?
diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate is sourced from PubChem (CID 4575855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).