dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate

C16H16N2O5 — CID 40528472

IUPACdimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)CCN2[C@H]1c1ccccc1
InChIInChI=1S/C16H16N2O5/c1-22-15(20)12-13(10-6-4-3-5-7-10)17-9-8-11(19)18(17)14(12)16(21)23-2/h3-7,13H,8-9H2,1-2H3/t13-/m0/s1
InChIKeyILTWUFXUYBTUIE-ZDUSSCGKSA-N
MW316.31 g/mol
LogP0.79
Rot. Bonds3

About dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate

dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (PubChem CID 40528472) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
PubChem CID40528472
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namedimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)CCN2[C@H]1c1ccccc1
InChIInChI=1S/C16H16N2O5/c1-22-15(20)12-13(10-6-4-3-5-7-10)17-9-8-11(19)18(17)14(12)16(21)23-2/h3-7,13H,8-9H2,1-2H3/t13-/m0/s1
InChIKeyILTWUFXUYBTUIE-ZDUSSCGKSA-N
XLogP0.79
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate with MolForge

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Related Compounds

methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 16745559
methyl 3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 49858789
methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134924449
Ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72965972
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
ethyl (7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 12080106
Dimethyl 1-acetyl-8-oxo-2,8-dihydro-1h-pyrazolo[5,1-a]isoindole-2,3-dicarboxylate
CID 12996559
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 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505761

Frequently Asked Questions

What is the IUPAC name of dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The IUPAC name of dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (CID 40528472) is dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The canonical SMILES for dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C(=O)CCN2[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The InChIKey is ILTWUFXUYBTUIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-22-15(20)12-13(10-6-4-3-5-7-10)17-9-8-11(19)18(17)14(12)16(21)23-2/h3-7,13H,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate has a molecular weight of 316.31 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is sourced from PubChem (CID 40528472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).