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

C21H14BrFN4O4 — CID 50795710

IUPAC2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C21H14BrFN4O4/c22-13-2-3-15(14(23)8-13)24-20(28)10-26-5-6-27-17(21(26)29)9-16(25-27)12-1-4-18-19(7-12)31-11-30-18/h1-9H,10-11H2,(H,24,28)
InChIKeyMORLABKYPDUJRR-UHFFFAOYSA-N
MW485.27 g/mol
LogP3.43
Rot. Bonds4

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

2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 50795710) has the molecular formula C21H14BrFN4O4 and a molecular weight of 485.27 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID50795710
Molecular FormulaC21H14BrFN4O4
Molecular Weight485.27 g/mol
Exact Mass484.02
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C21H14BrFN4O4/c22-13-2-3-15(14(23)8-13)24-20(28)10-26-5-6-27-17(21(26)29)9-16(25-27)12-1-4-18-19(7-12)31-11-30-18/h1-9H,10-11H2,(H,24,28)
InChIKeyMORLABKYPDUJRR-UHFFFAOYSA-N
XLogP3.43
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.27
LogP ≤ 53.43
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-(4-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide (CID 50795710) is 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide is O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is MORLABKYPDUJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN4O4/c22-13-2-3-15(14(23)8-13)24-20(28)10-26-5-6-27-17(21(26)29)9-16(25-27)12-1-4-18-19(7-12)31-11-30-18/h1-9H,10-11H2,(H,24,28).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide?
2-[2-(1,3-benzodioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 485.27 g/mol, XLogP of 3.43, 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-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 50795710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).