methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate

C17H20N2O3 — CID 138977561

IUPACmethyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCOC(=O)C1=CN2C(=O)CC(C)(C)N2C1c1ccc(C)cc1
InChIInChI=1S/C17H20N2O3/c1-11-5-7-12(8-6-11)15-13(16(21)22-4)10-18-14(20)9-17(2,3)19(15)18/h5-8,10,15H,9H2,1-4H3
InChIKeyYYQPHEPTQOLOHQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.33
Rot. Bonds2

About methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate

methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 138977561) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID138977561
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCOC(=O)C1=CN2C(=O)CC(C)(C)N2C1c1ccc(C)cc1
InChIInChI=1S/C17H20N2O3/c1-11-5-7-12(8-6-11)15-13(16(21)22-4)10-18-14(20)9-17(2,3)19(15)18/h5-8,10,15H,9H2,1-4H3
InChIKeyYYQPHEPTQOLOHQ-UHFFFAOYSA-N
XLogP2.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate with MolForge

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Related Compounds

methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134924449
methyl (7R)-3-oxo-7-[3-(trifluoromethyl)phenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134924564
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 (7R)-7-(3-chlorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 132255170
ethyl 7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72701272
ethyl (7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 12080106
dimethyl 1-[di(propan-2-yl)amino]-2-(4-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497313
ethyl 7-(4-chlorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 49851641
ethyl (7R)-7-(4-iodophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72191549
Dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 101095700
Methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095706

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate (CID 138977561) is methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate is COC(=O)C1=CN2C(=O)CC(C)(C)N2C1c1ccc(C)cc1.
What is the InChIKey of methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is YYQPHEPTQOLOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-5-7-12(8-6-11)15-13(16(21)22-4)10-18-14(20)9-17(2,3)19(15)18/h5-8,10,15H,9H2,1-4H3.
What are the key properties of methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate?
methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 138977561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).