ethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate

C24H22N4O4 — CID 16956905

IUPACethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2ccn3nc(-c4ccc(C)cc4)cc3c2=O)c1
InChIInChI=1S/C24H22N4O4/c1-3-32-24(31)18-5-4-6-19(13-18)25-22(29)15-27-11-12-28-21(23(27)30)14-20(26-28)17-9-7-16(2)8-10-17/h4-14H,3,15H2,1-2H3,(H,25,29)
InChIKeyZIEJZKVNGGTAJK-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.29
Rot. Bonds6

About ethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate

ethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate (PubChem CID 16956905) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is ethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
PubChem CID16956905
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Nameethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2ccn3nc(-c4ccc(C)cc4)cc3c2=O)c1
InChIInChI=1S/C24H22N4O4/c1-3-32-24(31)18-5-4-6-19(13-18)25-22(29)15-27-11-12-28-21(23(27)30)14-20(26-28)17-9-7-16(2)8-10-17/h4-14H,3,15H2,1-2H3,(H,25,29)
InChIKeyZIEJZKVNGGTAJK-UHFFFAOYSA-N
XLogP3.29
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate (CID 16956905) is ethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cn2ccn3nc(-c4ccc(C)cc4)cc3c2=O)c1.
What is the InChIKey of ethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate?
The InChIKey is ZIEJZKVNGGTAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-3-32-24(31)18-5-4-6-19(13-18)25-22(29)15-27-11-12-28-21(23(27)30)14-20(26-28)17-9-7-16(2)8-10-17/h4-14H,3,15H2,1-2H3,(H,25,29).
What are the key properties of ethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate?
ethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate has a molecular weight of 430.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16956905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).