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

C21H26N2O8 — CID 15505763

IUPACdimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H26N2O8/c1-21(2)10-14(24)22-17(20(26)31-7)15(19(25)30-6)16(23(21)22)11-8-12(27-3)18(29-5)13(9-11)28-4/h8-9,16H,10H2,1-7H3
InChIKeySXECQLKTJHMJCV-UHFFFAOYSA-N
MW434.45 g/mol
LogP1.60
Rot. Bonds6

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

dimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate (PubChem CID 15505763) 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-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
PubChem CID15505763
Molecular FormulaC21H26N2O8
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Namedimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H26N2O8/c1-21(2)10-14(24)22-17(20(26)31-7)15(19(25)30-6)16(23(21)22)11-8-12(27-3)18(29-5)13(9-11)28-4/h8-9,16H,10H2,1-7H3
InChIKeySXECQLKTJHMJCV-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

Dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 101095701
Methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095705
Methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
CID 101095714
Methyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
CID 134925403
dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
CID 71601911
Methyl (2S)-1-[6-methyl-2-thioxo-4-(3,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinyl]carbonyltetrahydro-1H-2-pyrrolecarboxylate
CID 54612847
methyl 1,3,6-trimethyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrimidine-5-carboxylate
CID 42914522
Methyl 3-(2-methoxyethyl)-4-methyl-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42914644
3-[3-benzoyl-4-hydroxy-5-oxo-2-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1H-pyrrol-1-yl]propanoic acid
CID 49964425
3-[4-[Hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid
CID 75354074
3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 75792641
3-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid
CID 93039162

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The IUPAC name of dimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate (CID 15505763) is dimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The canonical SMILES for dimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of dimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The InChIKey is SXECQLKTJHMJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O8/c1-21(2)10-14(24)22-17(20(26)31-7)15(19(25)30-6)16(23(21)22)11-8-12(27-3)18(29-5)13(9-11)28-4/h8-9,16H,10H2,1-7H3.
What are the key properties of dimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
dimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-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-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate is sourced from PubChem (CID 15505763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).