diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate

C25H23F3N2O5 — CID 162621155

IUPACdiethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)C1c1ccc(C)cc1
InChIInChI=1S/C25H23F3N2O5/c1-4-33-22(31)24(23(32)34-5-2)19(16-13-11-15(3)12-14-16)18-20(25(26,27)28)29-30(21(18)35-24)17-9-7-6-8-10-17/h6-14,19H,4-5H2,1-3H3
InChIKeyUWCNWSJASPOVOZ-UHFFFAOYSA-N
MW488.46 g/mol
LogP4.59
Rot. Bonds6

About diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate

diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate (PubChem CID 162621155) has the molecular formula C25H23F3N2O5 and a molecular weight of 488.46 g/mol. Its IUPAC name is diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate
PubChem CID162621155
Molecular FormulaC25H23F3N2O5
Molecular Weight488.46 g/mol
Exact Mass488.16
IUPAC Namediethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)C1c1ccc(C)cc1
InChIInChI=1S/C25H23F3N2O5/c1-4-33-22(31)24(23(32)34-5-2)19(16-13-11-15(3)12-14-16)18-20(25(26,27)28)29-30(21(18)35-24)17-9-7-6-8-10-17/h6-14,19H,4-5H2,1-3H3
InChIKeyUWCNWSJASPOVOZ-UHFFFAOYSA-N
XLogP4.59
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate?
The IUPAC name of diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate (CID 162621155) is diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate?
The canonical SMILES for diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)C1c1ccc(C)cc1.
What is the InChIKey of diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate?
The InChIKey is UWCNWSJASPOVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O5/c1-4-33-22(31)24(23(32)34-5-2)19(16-13-11-15(3)12-14-16)18-20(25(26,27)28)29-30(21(18)35-24)17-9-7-6-8-10-17/h6-14,19H,4-5H2,1-3H3.
What are the key properties of diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate?
diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate has a molecular weight of 488.46 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate is sourced from PubChem (CID 162621155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).