dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate

C21H26N2O8 — CID 101095701

IUPACdimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C21H26N2O8/c1-21(2)10-14(24)22-18(20(26)31-7)16(19(25)30-6)17(23(21)22)15-12(28-4)8-11(27-3)9-13(15)29-5/h8-9,17H,10H2,1-7H3
InChIKeyMZJQBEJFJVAAHV-UHFFFAOYSA-N
MW434.45 g/mol
LogP1.60
Rot. Bonds6

About dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate

dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate (PubChem CID 101095701) has the molecular formula C21H26N2O8 and a molecular weight of 434.45 g/mol. Its IUPAC name is dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
PubChem CID101095701
Molecular FormulaC21H26N2O8
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Namedimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C21H26N2O8/c1-21(2)10-14(24)22-18(20(26)31-7)16(19(25)30-6)17(23(21)22)15-12(28-4)8-11(27-3)9-13(15)29-5/h8-9,17H,10H2,1-7H3
InChIKeyMZJQBEJFJVAAHV-UHFFFAOYSA-N
XLogP1.60
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetic acid
CID 2868057
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-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505763
Methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095704
Methyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095709
Methyl 5-(2,6-dimethoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095710
Methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
CID 101095713
Methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
CID 101095714
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
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The IUPAC name of dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate (CID 101095701) is dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The canonical SMILES for dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1c(OC)cc(OC)cc1OC.
What is the InChIKey of dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The InChIKey is MZJQBEJFJVAAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O8/c1-21(2)10-14(24)22-18(20(26)31-7)16(19(25)30-6)17(23(21)22)15-12(28-4)8-11(27-3)9-13(15)29-5/h8-9,17H,10H2,1-7H3.
What are the key properties of dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate has a molecular weight of 434.45 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate is sourced from PubChem (CID 101095701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).