methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate

C17H20N2O4 — CID 101095713

IUPACmethyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
SMILESCOC(=O)C1=CC(c2ccccc2OC)N2N1C(=O)CC2(C)C
InChIInChI=1S/C17H20N2O4/c1-17(2)10-15(20)18-13(16(21)23-4)9-12(19(17)18)11-7-5-6-8-14(11)22-3/h5-9,12H,10H2,1-4H3
InChIKeyMUMWZVDZYLFXRA-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.03
Rot. Bonds3

About methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate

methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate (PubChem CID 101095713) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
PubChem CID101095713
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namemethyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
SMILESCOC(=O)C1=CC(c2ccccc2OC)N2N1C(=O)CC2(C)C
InChIInChI=1S/C17H20N2O4/c1-17(2)10-15(20)18-13(16(21)23-4)9-12(19(17)18)11-7-5-6-8-14(11)22-3/h5-9,12H,10H2,1-4H3
InChIKeyMUMWZVDZYLFXRA-UHFFFAOYSA-N
XLogP2.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505762
Dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 101095701
Methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095704
dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011118
Methyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
CID 134925403
dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 134984811
diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 134985636
Dimethyl 9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 135000670
(7R)-6-ethoxy-7-(4-methoxyphenyl)-5-methyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-one
CID 164666851
Ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate
CID 67581326
dimethyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 15442652
methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 15442660

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate?
The IUPAC name of methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate (CID 101095713) is methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate?
The canonical SMILES for methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate is COC(=O)C1=CC(c2ccccc2OC)N2N1C(=O)CC2(C)C.
What is the InChIKey of methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate?
The InChIKey is MUMWZVDZYLFXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2)10-15(20)18-13(16(21)23-4)9-12(19(17)18)11-7-5-6-8-14(11)22-3/h5-9,12H,10H2,1-4H3.
What are the key properties of methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate?
methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate is sourced from PubChem (CID 101095713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).