diethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate

C25H26N2O6 — CID 14088747

IUPACdiethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(C)=O)C(c2ccccc2)=NN(c2ccccc2)[C@]1(C(C)=O)C(=O)OCC
InChIInChI=1S/C25H26N2O6/c1-5-32-22(30)24(17(3)28)21(19-13-9-7-10-14-19)26-27(20-15-11-8-12-16-20)25(24,18(4)29)23(31)33-6-2/h7-16H,5-6H2,1-4H3/t24-,25-/m1/s1
InChIKeyDBDYFFDGMSRPMS-JWQCQUIFSA-N
MW450.49 g/mol
LogP2.94
Rot. Bonds8

About diethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate

diethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate (PubChem CID 14088747) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is diethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate
PubChem CID14088747
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Namediethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(C)=O)C(c2ccccc2)=NN(c2ccccc2)[C@]1(C(C)=O)C(=O)OCC
InChIInChI=1S/C25H26N2O6/c1-5-32-22(30)24(17(3)28)21(19-13-9-7-10-14-19)26-27(20-15-11-8-12-16-20)25(24,18(4)29)23(31)33-6-2/h7-16H,5-6H2,1-4H3/t24-,25-/m1/s1
InChIKeyDBDYFFDGMSRPMS-JWQCQUIFSA-N
XLogP2.94
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate?
The IUPAC name of diethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate (CID 14088747) is diethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate?
The canonical SMILES for diethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate is CCOC(=O)[C@@]1(C(C)=O)C(c2ccccc2)=NN(c2ccccc2)[C@]1(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate?
The InChIKey is DBDYFFDGMSRPMS-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-5-32-22(30)24(17(3)28)21(19-13-9-7-10-14-19)26-27(20-15-11-8-12-16-20)25(24,18(4)29)23(31)33-6-2/h7-16H,5-6H2,1-4H3/t24-,25-/m1/s1.
What are the key properties of diethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate?
diethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate has a molecular weight of 450.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4R)-3,4-diacetyl-2,5-diphenylpyrazole-3,4-dicarboxylate is sourced from PubChem (CID 14088747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).