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

C22H19FN4O3 — CID 91887245

IUPAC2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2ccn3nc(-c4ccc(F)cc4)c(CO)c3c2=O)c1
InChIInChI=1S/C22H19FN4O3/c1-14-3-2-4-17(11-14)24-19(29)12-26-9-10-27-21(22(26)30)18(13-28)20(25-27)15-5-7-16(23)8-6-15/h2-11,28H,12-13H2,1H3,(H,24,29)
InChIKeyABYZMAGOXFZZLS-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.74
Rot. Bonds5

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

2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-methylphenyl)acetamide (PubChem CID 91887245) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-methylphenyl)acetamide
PubChem CID91887245
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2ccn3nc(-c4ccc(F)cc4)c(CO)c3c2=O)c1
InChIInChI=1S/C22H19FN4O3/c1-14-3-2-4-17(11-14)24-19(29)12-26-9-10-27-21(22(26)30)18(13-28)20(25-27)15-5-7-16(23)8-6-15/h2-11,28H,12-13H2,1H3,(H,24,29)
InChIKeyABYZMAGOXFZZLS-UHFFFAOYSA-N
XLogP2.74
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.74
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-methylphenyl)acetamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-methylphenyl)acetamide (CID 91887245) is 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2ccn3nc(-c4ccc(F)cc4)c(CO)c3c2=O)c1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is ABYZMAGOXFZZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-14-3-2-4-17(11-14)24-19(29)12-26-9-10-27-21(22(26)30)18(13-28)20(25-27)15-5-7-16(23)8-6-15/h2-11,28H,12-13H2,1H3,(H,24,29).
What are the key properties of 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-methylphenyl)acetamide?
2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 406.42 g/mol, XLogP of 2.74, 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-methylphenyl)acetamide is sourced from PubChem (CID 91887245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).