diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate

C22H26N2O5 — CID 102310523

IUPACdiethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
SMILESCCOC(=O)C1=C/CN2C(=O)CCN2C(c2ccccc2)/C(C(=O)OCC)=C\1C
InChIInChI=1S/C22H26N2O5/c1-4-28-21(26)17-11-13-23-18(25)12-14-24(23)20(16-9-7-6-8-10-16)19(15(17)3)22(27)29-5-2/h6-11,20H,4-5,12-14H2,1-3H3/b17-11+,19-15+
InChIKeyQBRHCCLWFANPGA-DEBUNUGRSA-N
MW398.46 g/mol
LogP2.56
Rot. Bonds5

About diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate

diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate (PubChem CID 102310523) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate.

Molecular Properties

Compound Namediethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
PubChem CID102310523
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namediethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
SMILESCCOC(=O)C1=C/CN2C(=O)CCN2C(c2ccccc2)/C(C(=O)OCC)=C\1C
InChIInChI=1S/C22H26N2O5/c1-4-28-21(26)17-11-13-23-18(25)12-14-24(23)20(16-9-7-6-8-10-16)19(15(17)3)22(27)29-5-2/h6-11,20H,4-5,12-14H2,1-3H3/b17-11+,19-15+
InChIKeyQBRHCCLWFANPGA-DEBUNUGRSA-N
XLogP2.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate
CID 11362724
methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134924449
ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134949128
Ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72965972
ethyl 7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72701272
Ethyl 2-(4-fluorophenyl)-1-methyl-6-oxo-2,5-dihydropyridine-3-carboxylate
CID 58128710
ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate
CID 6149617
ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate
CID 11370917
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-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 12522455
Trimethyl 2-phenyl-2,5-dihydropyrrole-1,3,4-tricarboxylate
CID 13585037

Frequently Asked Questions

What is the IUPAC name of diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate?
The IUPAC name of diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate (CID 102310523) is diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate.
What is the SMILES notation for diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate?
The canonical SMILES for diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate is CCOC(=O)C1=C/CN2C(=O)CCN2C(c2ccccc2)/C(C(=O)OCC)=C\1C.
What is the InChIKey of diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate?
The InChIKey is QBRHCCLWFANPGA-DEBUNUGRSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-28-21(26)17-11-13-23-18(25)12-14-24(23)20(16-9-7-6-8-10-16)19(15(17)3)22(27)29-5-2/h6-11,20H,4-5,12-14H2,1-3H3/b17-11+,19-15+.
What are the key properties of diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate?
diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate is sourced from PubChem (CID 102310523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).