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

C22H16F4N4O3 — CID 91887213

IUPAC2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F4N4O3/c23-15-6-4-13(5-7-15)19-17(12-31)20-21(33)29(8-9-30(20)28-19)11-18(32)27-16-3-1-2-14(10-16)22(24,25)26/h1-10,31H,11-12H2,(H,27,32)
InChIKeyDRNHYKUBHTVHMS-UHFFFAOYSA-N
MW460.39 g/mol
LogP3.45
Rot. Bonds5

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

2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 91887213) has the molecular formula C22H16F4N4O3 and a molecular weight of 460.39 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID91887213
Molecular FormulaC22H16F4N4O3
Molecular Weight460.39 g/mol
Exact Mass460.12
IUPAC Name2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F4N4O3/c23-15-6-4-13(5-7-15)19-17(12-31)20-21(33)29(8-9-30(20)28-19)11-18(32)27-16-3-1-2-14(10-16)22(24,25)26/h1-10,31H,11-12H2,(H,27,32)
InChIKeyDRNHYKUBHTVHMS-UHFFFAOYSA-N
XLogP3.45
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 91887213) is 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DRNHYKUBHTVHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O3/c23-15-6-4-13(5-7-15)19-17(12-31)20-21(33)29(8-9-30(20)28-19)11-18(32)27-16-3-1-2-14(10-16)22(24,25)26/h1-10,31H,11-12H2,(H,27,32).
What are the key properties of 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 460.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 91887213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).