3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate

C22H22N2O4S2 — CID 56507361

IUPAC3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Oc2ccc(C3SCCS3)cc2)C1
InChIInChI=1S/C22H22N2O4S2/c1-2-27-20(25)18-14-19(24(23-18)16-6-4-3-5-7-16)21(26)28-17-10-8-15(9-11-17)22-29-12-13-30-22/h3-11,19,22H,2,12-14H2,1H3
InChIKeySXUCSNAAUHQJGD-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.27
Rot. Bonds6

About 3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate

3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate (PubChem CID 56507361) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
PubChem CID56507361
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Oc2ccc(C3SCCS3)cc2)C1
InChIInChI=1S/C22H22N2O4S2/c1-2-27-20(25)18-14-19(24(23-18)16-6-4-3-5-7-16)21(26)28-17-10-8-15(9-11-17)22-29-12-13-30-22/h3-11,19,22H,2,12-14H2,1H3
InChIKeySXUCSNAAUHQJGD-UHFFFAOYSA-N
XLogP4.27
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
The IUPAC name of 3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate (CID 56507361) is 3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)Oc2ccc(C3SCCS3)cc2)C1.
What is the InChIKey of 3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
The InChIKey is SXUCSNAAUHQJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-2-27-20(25)18-14-19(24(23-18)16-6-4-3-5-7-16)21(26)28-17-10-8-15(9-11-17)22-29-12-13-30-22/h3-11,19,22H,2,12-14H2,1H3.
What are the key properties of 3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate has a molecular weight of 442.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate is sourced from PubChem (CID 56507361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).