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

C21H18BrFN4O4 — CID 75550532

IUPAC2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(CN1C=CN2NC(c3ccc4c(c3)OCO4)CC2C1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C21H18BrFN4O4/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/h1-8,16-17,25H,9-11H2,(H,24,28)
InChIKeyVNBUSIFIJNTBSX-UHFFFAOYSA-N
MW489.30 g/mol
LogP2.89
Rot. Bonds4

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

2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 75550532) has the molecular formula C21H18BrFN4O4 and a molecular weight of 489.30 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-(4-bromo-2-fluorophenyl)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-(4-bromo-2-fluorophenyl)acetamide
PubChem CID75550532
Molecular FormulaC21H18BrFN4O4
Molecular Weight489.30 g/mol
Exact Mass488.05
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(CN1C=CN2NC(c3ccc4c(c3)OCO4)CC2C1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C21H18BrFN4O4/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/h1-8,16-17,25H,9-11H2,(H,24,28)
InChIKeyVNBUSIFIJNTBSX-UHFFFAOYSA-N
XLogP2.89
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.30
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(4-bromo-2-fluorophenyl)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-(4-bromo-2-fluorophenyl)acetamide (CID 75550532) is 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[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-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)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-(4-bromo-2-fluorophenyl)acetamide is O=C(CN1C=CN2NC(c3ccc4c(c3)OCO4)CC2C1=O)Nc1ccc(Br)cc1F.
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-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is VNBUSIFIJNTBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN4O4/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/h1-8,16-17,25H,9-11H2,(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-(4-bromo-2-fluorophenyl)acetamide?
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 489.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 75550532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).