N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide

C23H19FN4O5 — CID 91887289

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-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)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19FN4O5/c24-15-3-1-14(2-4-15)21-17(13-29)22-23(31)27(7-8-28(22)26-21)12-20(30)25-16-5-6-18-19(11-16)33-10-9-32-18/h1-8,11,29H,9-10,12-13H2,(H,25,30)
InChIKeyAOEPGUCRPZPRCR-UHFFFAOYSA-N
MW450.43 g/mol
LogP2.20
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (PubChem CID 91887289) has the molecular formula C23H19FN4O5 and a molecular weight of 450.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
PubChem CID91887289
Molecular FormulaC23H19FN4O5
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-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)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19FN4O5/c24-15-3-1-14(2-4-15)21-17(13-29)22-23(31)27(7-8-28(22)26-21)12-20(30)25-16-5-6-18-19(11-16)33-10-9-32-18/h1-8,11,29H,9-10,12-13H2,(H,25,30)
InChIKeyAOEPGUCRPZPRCR-UHFFFAOYSA-N
XLogP2.20
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (CID 91887289) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The InChIKey is AOEPGUCRPZPRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O5/c24-15-3-1-14(2-4-15)21-17(13-29)22-23(31)27(7-8-28(22)26-21)12-20(30)25-16-5-6-18-19(11-16)33-10-9-32-18/h1-8,11,29H,9-10,12-13H2,(H,25,30).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is sourced from PubChem (CID 91887289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).