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

C19H24N2O6 — CID 101095714

IUPACmethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
SMILESCOC(=O)C1=CC(c2cc(OC)c(OC)c(OC)c2)N2N1C(=O)CC2(C)C
InChIInChI=1S/C19H24N2O6/c1-19(2)10-16(22)20-13(18(23)27-6)9-12(21(19)20)11-7-14(24-3)17(26-5)15(8-11)25-4/h7-9,12H,10H2,1-6H3
InChIKeyJTBXYCLPELYDPC-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.05
Rot. Bonds5

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

methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate (PubChem CID 101095714) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
PubChem CID101095714
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Namemethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
SMILESCOC(=O)C1=CC(c2cc(OC)c(OC)c(OC)c2)N2N1C(=O)CC2(C)C
InChIInChI=1S/C19H24N2O6/c1-19(2)10-16(22)20-13(18(23)27-6)9-12(21(19)20)11-7-14(24-3)17(26-5)15(8-11)25-4/h7-9,12H,10H2,1-6H3
InChIKeyJTBXYCLPELYDPC-UHFFFAOYSA-N
XLogP2.05
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Dimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505763
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-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
CID 134925403
1-[1-(3,4,5-Trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3306970
1-[1-(3,4,5-Trimethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 5168907
2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate
CID 22284416
N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzamide
CID 102288821
6-Acetyl-3,3-dimethyl-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one
CID 132514327
tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate
CID 132514335
Methyl 5-oxo-1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylate
CID 172417663

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate (CID 101095714) is methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate is COC(=O)C1=CC(c2cc(OC)c(OC)c(OC)c2)N2N1C(=O)CC2(C)C.
What is the InChIKey of methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate?
The InChIKey is JTBXYCLPELYDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-19(2)10-16(22)20-13(18(23)27-6)9-12(21(19)20)11-7-14(24-3)17(26-5)15(8-11)25-4/h7-9,12H,10H2,1-6H3.
What are the key properties of methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate?
methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate is sourced from PubChem (CID 101095714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).