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

C23H19FN4O5 — CID 91887286

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
SMILESO=C(Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19FN4O5/c24-16-4-2-15(3-5-16)21-17(12-29)22-23(31)27(7-8-28(22)26-21)11-20(30)25-10-14-1-6-18-19(9-14)33-13-32-18/h1-9,29H,10-13H2,(H,25,30)
InChIKeyBOXUTTWXWUFTQK-UHFFFAOYSA-N
MW450.43 g/mol
LogP1.84
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (PubChem CID 91887286) has the molecular formula C23H19FN4O5 and a molecular weight of 450.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
PubChem CID91887286
Molecular FormulaC23H19FN4O5
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
SMILESO=C(Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19FN4O5/c24-16-4-2-15(3-5-16)21-17(12-29)22-23(31)27(7-8-28(22)26-21)11-20(30)25-10-14-1-6-18-19(9-14)33-13-32-18/h1-9,29H,10-13H2,(H,25,30)
InChIKeyBOXUTTWXWUFTQK-UHFFFAOYSA-N
XLogP1.84
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (CID 91887286) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is O=C(Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The InChIKey is BOXUTTWXWUFTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O5/c24-16-4-2-15(3-5-16)21-17(12-29)22-23(31)27(7-8-28(22)26-21)11-20(30)25-10-14-1-6-18-19(9-14)33-13-32-18/h1-9,29H,10-13H2,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide has a molecular weight of 450.43 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is sourced from PubChem (CID 91887286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).