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

C22H18BrFN4O3 — CID 91887290

IUPACN-[(2-bromophenyl)methyl]-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)NCc1ccccc1Br
InChIInChI=1S/C22H18BrFN4O3/c23-18-4-2-1-3-15(18)11-25-19(30)12-27-9-10-28-21(22(27)31)17(13-29)20(26-28)14-5-7-16(24)8-6-14/h1-10,29H,11-13H2,(H,25,30)
InChIKeyHBGFPYJLTRGHAJ-UHFFFAOYSA-N
MW485.31 g/mol
LogP2.87
Rot. Bonds6

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

N-[(2-bromophenyl)methyl]-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (PubChem CID 91887290) has the molecular formula C22H18BrFN4O3 and a molecular weight of 485.31 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
PubChem CID91887290
Molecular FormulaC22H18BrFN4O3
Molecular Weight485.31 g/mol
Exact Mass484.05
IUPAC NameN-[(2-bromophenyl)methyl]-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)NCc1ccccc1Br
InChIInChI=1S/C22H18BrFN4O3/c23-18-4-2-1-3-15(18)11-25-19(30)12-27-9-10-28-21(22(27)31)17(13-29)20(26-28)14-5-7-16(24)8-6-14/h1-10,29H,11-13H2,(H,25,30)
InChIKeyHBGFPYJLTRGHAJ-UHFFFAOYSA-N
XLogP2.87
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (CID 91887290) is N-[(2-bromophenyl)methyl]-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-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)NCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The InChIKey is HBGFPYJLTRGHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN4O3/c23-18-4-2-1-3-15(18)11-25-19(30)12-27-9-10-28-21(22(27)31)17(13-29)20(26-28)14-5-7-16(24)8-6-14/h1-10,29H,11-13H2,(H,25,30).
What are the key properties of N-[(2-bromophenyl)methyl]-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
N-[(2-bromophenyl)methyl]-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide has a molecular weight of 485.31 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is sourced from PubChem (CID 91887290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).