dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate

C18H18Cl2N2O5 — CID 15505765

IUPACdimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl2N2O5/c1-18(2)8-11(23)21-15(17(25)27-4)13(16(24)26-3)14(22(18)21)12-9(19)6-5-7-10(12)20/h5-7,14H,8H2,1-4H3
InChIKeyMRILLMBKFZEZPI-UHFFFAOYSA-N
MW413.26 g/mol
LogP2.88
Rot. Bonds3

About dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate

dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate (PubChem CID 15505765) has the molecular formula C18H18Cl2N2O5 and a molecular weight of 413.26 g/mol. Its IUPAC name is dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
PubChem CID15505765
Molecular FormulaC18H18Cl2N2O5
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Namedimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl2N2O5/c1-18(2)8-11(23)21-15(17(25)27-4)13(16(24)26-3)14(22(18)21)12-9(19)6-5-7-10(12)20/h5-7,14H,8H2,1-4H3
InChIKeyMRILLMBKFZEZPI-UHFFFAOYSA-N
XLogP2.88
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (1R,2R,7R)-2-benzamido-7-(2,6-dichlorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 10507458
dimethyl 2-(2-chlorophenyl)-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 11200664
Dimethyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505764
Methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095706
Methyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095707
Methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
CID 101095715
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 (1R,7S)-5-oxo-1-phenyl-4,11-diazatricyclo[5.3.1.04,11]undec-2-ene-2,3-dicarboxylate
CID 168330520
Tetramethyl 1,5-bis(2-chlorophenyl)-1,5-dihydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
CID 12080480
1,2-Dimethyl 7-oxo-3-phenyl-3H,5H,6H,7H-pyrazolo[1,2-a]pyrazolidine-1,2-dicarboxylate
CID 4370146
dimethyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 15442651
dimethyl (7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 40528471

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The IUPAC name of dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate (CID 15505765) is dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The canonical SMILES for dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The InChIKey is MRILLMBKFZEZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5/c1-18(2)8-11(23)21-15(17(25)27-4)13(16(24)26-3)14(22(18)21)12-9(19)6-5-7-10(12)20/h5-7,14H,8H2,1-4H3.
What are the key properties of dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate has a molecular weight of 413.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate is sourced from PubChem (CID 15505765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).