2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C22H17F3N4O3 — CID 91887323

IUPAC2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1ccn2nc(-c3ccccc3)c(CO)c2c1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H17F3N4O3/c23-22(24,25)16-8-4-5-9-17(16)26-18(31)12-28-10-11-29-20(21(28)32)15(13-30)19(27-29)14-6-2-1-3-7-14/h1-11,30H,12-13H2,(H,26,31)
InChIKeyGEMSWPKJSGBXIX-UHFFFAOYSA-N
MW442.40 g/mol
LogP3.31
Rot. Bonds5

About 2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 91887323) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID91887323
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC Name2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1ccn2nc(-c3ccccc3)c(CO)c2c1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H17F3N4O3/c23-22(24,25)16-8-4-5-9-17(16)26-18(31)12-28-10-11-29-20(21(28)32)15(13-30)19(27-29)14-6-2-1-3-7-14/h1-11,30H,12-13H2,(H,26,31)
InChIKeyGEMSWPKJSGBXIX-UHFFFAOYSA-N
XLogP3.31
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 91887323) is 2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(Cn1ccn2nc(-c3ccccc3)c(CO)c2c1=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GEMSWPKJSGBXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c23-22(24,25)16-8-4-5-9-17(16)26-18(31)12-28-10-11-29-20(21(28)32)15(13-30)19(27-29)14-6-2-1-3-7-14/h1-11,30H,12-13H2,(H,26,31).
What are the key properties of 2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 442.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 91887323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).