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

C22H19FN4O3 — CID 91903896

IUPAC2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)c1ccccc1
InChIInChI=1S/C22H19FN4O3/c1-25(17-5-3-2-4-6-17)19(29)13-26-11-12-27-21(22(26)30)18(14-28)20(24-27)15-7-9-16(23)10-8-15/h2-12,28H,13-14H2,1H3
InChIKeyKBELKKLZJTWTSI-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.46
Rot. Bonds5

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

2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide (PubChem CID 91903896) 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-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide
PubChem CID91903896
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-methyl-N-phenylacetamide
SMILESCN(C(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)c1ccccc1
InChIInChI=1S/C22H19FN4O3/c1-25(17-5-3-2-4-6-17)19(29)13-26-11-12-27-21(22(26)30)18(14-28)20(24-27)15-7-9-16(23)10-8-15/h2-12,28H,13-14H2,1H3
InChIKeyKBELKKLZJTWTSI-UHFFFAOYSA-N
XLogP2.46
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
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-methyl-N-phenylacetamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide (CID 91903896) is 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide is CN(C(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)c1ccccc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide?
The InChIKey is KBELKKLZJTWTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-25(17-5-3-2-4-6-17)19(29)13-26-11-12-27-21(22(26)30)18(14-28)20(24-27)15-7-9-16(23)10-8-15/h2-12,28H,13-14H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide?
2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide has a molecular weight of 406.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 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-methyl-N-phenylacetamide is sourced from PubChem (CID 91903896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).