methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate

C24H26N4O6 — CID 73340816

IUPACmethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C=CN2NC(c3ccc(OC)c(OC)c3)CC2C1=O
InChIInChI=1S/C24H26N4O6/c1-32-20-9-8-15(12-21(20)33-2)18-13-19-23(30)27(10-11-28(19)26-18)14-22(29)25-17-7-5-4-6-16(17)24(31)34-3/h4-12,18-19,26H,13-14H2,1-3H3,(H,25,29)
InChIKeyDUSXBKGXKHHACM-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.06
Rot. Bonds7

About methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate

methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate (PubChem CID 73340816) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
PubChem CID73340816
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Namemethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C=CN2NC(c3ccc(OC)c(OC)c3)CC2C1=O
InChIInChI=1S/C24H26N4O6/c1-32-20-9-8-15(12-21(20)33-2)18-13-19-23(30)27(10-11-28(19)26-18)14-22(29)25-17-7-5-4-6-16(17)24(31)34-3/h4-12,18-19,26H,13-14H2,1-3H3,(H,25,29)
InChIKeyDUSXBKGXKHHACM-UHFFFAOYSA-N
XLogP2.06
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 73340812
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73340843
5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 75975803
2-(3,4-dimethoxyphenyl)-5-[(3-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 75975799
N-(3-chloro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73338614
2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 75975802
N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73340788
N-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 84822184
N-(3-methylphenyl)-2-[2-(4-methylphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73338587
2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide
CID 52992254
2-[2-(4-ethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide
CID 73340774
2-(4-chlorophenyl)-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 73340879

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate (CID 73340816) is methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1C=CN2NC(c3ccc(OC)c(OC)c3)CC2C1=O.
What is the InChIKey of methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate?
The InChIKey is DUSXBKGXKHHACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-32-20-9-8-15(12-21(20)33-2)18-13-19-23(30)27(10-11-28(19)26-18)14-22(29)25-17-7-5-4-6-16(17)24(31)34-3/h4-12,18-19,26H,13-14H2,1-3H3,(H,25,29).
What are the key properties of methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate?
methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate has a molecular weight of 466.49 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 73340816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).