tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate

C27H26N2O8 — CID 13017115

IUPACtetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate
SMILESCOC(=O)C1=C(C)N2N(C(C(=O)OC)=C(C(=O)OC)C2(c2ccccc2)c2ccccc2)C1C(=O)OC
InChIInChI=1S/C27H26N2O8/c1-16-19(23(30)34-2)21(25(32)36-4)28-22(26(33)37-5)20(24(31)35-3)27(29(16)28,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,21H,1-5H3
InChIKeyWPSUOZWOOAHPDU-UHFFFAOYSA-N
MW506.51 g/mol
LogP2.07
Rot. Bonds6

About tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate

tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate (PubChem CID 13017115) has the molecular formula C27H26N2O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate
PubChem CID13017115
Molecular FormulaC27H26N2O8
Molecular Weight506.51 g/mol
Exact Mass506.17
IUPAC Nametetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate
SMILESCOC(=O)C1=C(C)N2N(C(C(=O)OC)=C(C(=O)OC)C2(c2ccccc2)c2ccccc2)C1C(=O)OC
InChIInChI=1S/C27H26N2O8/c1-16-19(23(30)34-2)21(25(32)36-4)28-22(26(33)37-5)20(24(31)35-3)27(29(16)28,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,21H,1-5H3
InChIKeyWPSUOZWOOAHPDU-UHFFFAOYSA-N
XLogP2.07
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

11BH-Pyrido(2,1-A)isoquinoline-1,2,3,4-tetracarboxylic acid tetramethyl ester
CID 3111000
Dimethyl 3,3-diphenyl-3h-pyrazole-4,5-dicarboxylate
CID 21721543
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
Dimethyl 2,5-diphenyl-1,2-dihydropyrrole-3,5-dicarboxylate
CID 13972403
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
2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101478833
2-O-ethyl 3-O,4-O-dimethyl (2S,5R)-1-benzyl-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101762840
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
tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate
CID 134836834
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
tetramethyl 1-methyl-7,7-diphenyl-1H-pyrazolo[1,2-a]pyrazole-2,3,5,6-tetracarboxylate
CID 134925665

Frequently Asked Questions

What is the IUPAC name of tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate?
The IUPAC name of tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate (CID 13017115) is tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate.
What is the SMILES notation for tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate?
The canonical SMILES for tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate is COC(=O)C1=C(C)N2N(C(C(=O)OC)=C(C(=O)OC)C2(c2ccccc2)c2ccccc2)C1C(=O)OC.
What is the InChIKey of tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate?
The InChIKey is WPSUOZWOOAHPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8/c1-16-19(23(30)34-2)21(25(32)36-4)28-22(26(33)37-5)20(24(31)35-3)27(29(16)28,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,21H,1-5H3.
What are the key properties of tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate?
tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate has a molecular weight of 506.51 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate is sourced from PubChem (CID 13017115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).