2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide

C21H15ClN4O4 — CID 50795738

IUPAC2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H15ClN4O4/c22-14-2-1-3-15(9-14)23-20(27)11-25-6-7-26-17(21(25)28)10-16(24-26)13-4-5-18-19(8-13)30-12-29-18/h1-10H,11-12H2,(H,23,27)
InChIKeyMDHBZPFINMYJCR-UHFFFAOYSA-N
MW422.83 g/mol
LogP3.18
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide

2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 50795738) has the molecular formula C21H15ClN4O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide
PubChem CID50795738
Molecular FormulaC21H15ClN4O4
Molecular Weight422.83 g/mol
Exact Mass422.08
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H15ClN4O4/c22-14-2-1-3-15(9-14)23-20(27)11-25-6-7-26-17(21(25)28)10-16(24-26)13-4-5-18-19(8-13)30-12-29-18/h1-10H,11-12H2,(H,23,27)
InChIKeyMDHBZPFINMYJCR-UHFFFAOYSA-N
XLogP3.18
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide (CID 50795738) is 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide is O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is MDHBZPFINMYJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4/c22-14-2-1-3-15(9-14)23-20(27)11-25-6-7-26-17(21(25)28)10-16(24-26)13-4-5-18-19(8-13)30-12-29-18/h1-10H,11-12H2,(H,23,27).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide?
2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 422.83 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 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-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 50795738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).