6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate

C37H32N2O6 — CID 10054309

IUPAC6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate
SMILESCCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)C2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)N(c3ccccc3)N12
InChIInChI=1S/C37H32N2O6/c1-4-45-36(42)33-29(34(40)43-2)31(35(41)44-3)37(27-21-13-7-14-22-27)30(25-17-9-5-10-18-25)32(26-19-11-6-12-20-26)38(39(33)37)28-23-15-8-16-24-28/h5-24,33H,4H2,1-3H3
InChIKeyPLWDDHWFXIEQRC-UHFFFAOYSA-N
MW600.67 g/mol
LogP5.78
Rot. Bonds8

About 6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate

6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate (PubChem CID 10054309) has the molecular formula C37H32N2O6 and a molecular weight of 600.67 g/mol. Its IUPAC name is 6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate.

Molecular Properties

Compound Name6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate
PubChem CID10054309
Molecular FormulaC37H32N2O6
Molecular Weight600.67 g/mol
Exact Mass600.23
IUPAC Name6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate
SMILESCCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)C2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)N(c3ccccc3)N12
InChIInChI=1S/C37H32N2O6/c1-4-45-36(42)33-29(34(40)43-2)31(35(41)44-3)37(27-21-13-7-14-22-27)30(25-17-9-5-10-18-25)32(26-19-11-6-12-20-26)38(39(33)37)28-23-15-8-16-24-28/h5-24,33H,4H2,1-3H3
InChIKeyPLWDDHWFXIEQRC-UHFFFAOYSA-N
XLogP5.78
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
CID 11027831
trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 11292752
trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101254394
trimethyl (2S,5R)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003382
trimethyl (2S,5R)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003407
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135066766
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135067188
Tetramethyl 1-phenyl-6-(2-phenylethyl)-1,6-dihydro-2,3,4,5-pyridinetetracarboxylate
CID 11834993
Dimethyl 6-(2-butoxy-2-oxoethyl)-3-phenyl-2,3-dihydropyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
CID 45034169
dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
CID 11259073
tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate
CID 9499924
tetramethyl (2R)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate
CID 9499925

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate?
The IUPAC name of 6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate (CID 10054309) is 6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate.
What is the SMILES notation for 6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate?
The canonical SMILES for 6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate is CCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)C2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)N(c3ccccc3)N12.
What is the InChIKey of 6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate?
The InChIKey is PLWDDHWFXIEQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O6/c1-4-45-36(42)33-29(34(40)43-2)31(35(41)44-3)37(27-21-13-7-14-22-27)30(25-17-9-5-10-18-25)32(26-19-11-6-12-20-26)38(39(33)37)28-23-15-8-16-24-28/h5-24,33H,4H2,1-3H3.
What are the key properties of 6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate?
6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate has a molecular weight of 600.67 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 4-O,5-O-dimethyl 1,2,3,3a-tetraphenyl-6H-pyrrolo[1,2-b]pyrazole-4,5,6-tricarboxylate is sourced from PubChem (CID 10054309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).