trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate

C24H22N2O7 — CID 134983926

IUPACtrimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C24H22N2O7/c1-31-22(28)16-18(14-10-6-4-7-11-14)25-19(15-12-8-5-9-13-15)17(23(29)32-2)21(27)26(25)20(16)24(30)33-3/h4-13,17-19H,1-3H3/t17-,18+,19-/m1/s1
InChIKeyIQLXTVDOXHYYLR-CEXWTWQISA-N
MW450.45 g/mol
LogP1.93
Rot. Bonds5

About trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate

trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate (PubChem CID 134983926) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate
PubChem CID134983926
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Nametrimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C24H22N2O7/c1-31-22(28)16-18(14-10-6-4-7-11-14)25-19(15-12-8-5-9-13-15)17(23(29)32-2)21(27)26(25)20(16)24(30)33-3/h4-13,17-19H,1-3H3/t17-,18+,19-/m1/s1
InChIKeyIQLXTVDOXHYYLR-CEXWTWQISA-N
XLogP1.93
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 10529732
dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate
CID 12060406
tetramethyl 7,7-diphenyl-1H-pyrazolo[1,2-a]pyrazole-2,3,5,6-tetracarboxylate
CID 13017112
Dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate
CID 13017114
tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate
CID 13017115
dimethyl 1-[di(propan-2-yl)amino]-2-(4-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497313
diethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 15880041
Dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 101095700
ethyl (1R,7R)-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101807638
dimethyl (1R,2R,7S)-2-morpholin-4-yl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011115
dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011117
dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 134924566

Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate?
The IUPAC name of trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate (CID 134983926) is trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate.
What is the SMILES notation for trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate?
The canonical SMILES for trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate is COC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)N2[C@H]1c1ccccc1.
What is the InChIKey of trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate?
The InChIKey is IQLXTVDOXHYYLR-CEXWTWQISA-N. The full InChI is InChI=1S/C24H22N2O7/c1-31-22(28)16-18(14-10-6-4-7-11-14)25-19(15-12-8-5-9-13-15)17(23(29)32-2)21(27)26(25)20(16)24(30)33-3/h4-13,17-19H,1-3H3/t17-,18+,19-/m1/s1.
What are the key properties of trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate?
trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate has a molecular weight of 450.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate is sourced from PubChem (CID 134983926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).