2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide

C23H24N4O5 — CID 75550545

IUPAC2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CN2C=CN3NC(c4ccc5c(c4)OCO5)CC3C2=O)c1
InChIInChI=1S/C23H24N4O5/c1-30-17-4-2-3-15(9-17)12-24-22(28)13-26-7-8-27-19(23(26)29)11-18(25-27)16-5-6-20-21(10-16)32-14-31-20/h2-10,18-19,25H,11-14H2,1H3,(H,24,28)
InChIKeyDDEOPOFPRZFGHK-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.67
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 75550545) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID75550545
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CN2C=CN3NC(c4ccc5c(c4)OCO5)CC3C2=O)c1
InChIInChI=1S/C23H24N4O5/c1-30-17-4-2-3-15(9-17)12-24-22(28)13-26-7-8-27-19(23(26)29)11-18(25-27)16-5-6-20-21(10-16)32-14-31-20/h2-10,18-19,25H,11-14H2,1H3,(H,24,28)
InChIKeyDDEOPOFPRZFGHK-UHFFFAOYSA-N
XLogP1.67
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 73340696
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
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile
CID 75158933
2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167997034
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592483
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
N-(3-methylphenyl)-2-(4-oxo-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 73340645
2-(3,4-dimethoxyphenyl)-5-[(3-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 75975799
N-[(3-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91894971
2-[2-(4-ethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide
CID 73340774
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
N-[(3-methoxyphenyl)methyl]-2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)acetamide
CID 66641868

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 75550545) is 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CN2C=CN3NC(c4ccc5c(c4)OCO5)CC3C2=O)c1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is DDEOPOFPRZFGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-30-17-4-2-3-15(9-17)12-24-22(28)13-26-7-8-27-19(23(26)29)11-18(25-27)16-5-6-20-21(10-16)32-14-31-20/h2-10,18-19,25H,11-14H2,1H3,(H,24,28).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 436.47 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 75550545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).