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

C21H15F3N4O3 — CID 91887300

IUPACN-(3,4-difluorophenyl)-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)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H15F3N4O3/c22-13-3-1-12(2-4-13)19-15(11-29)20-21(31)27(7-8-28(20)26-19)10-18(30)25-14-5-6-16(23)17(24)9-14/h1-9,29H,10-11H2,(H,25,30)
InChIKeySBXFNOQKKMTHDB-UHFFFAOYSA-N
MW428.37 g/mol
LogP2.71
Rot. Bonds5

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

N-(3,4-difluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (PubChem CID 91887300) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
PubChem CID91887300
Molecular FormulaC21H15F3N4O3
Molecular Weight428.37 g/mol
Exact Mass428.11
IUPAC NameN-(3,4-difluorophenyl)-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)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H15F3N4O3/c22-13-3-1-12(2-4-13)19-15(11-29)20-21(31)27(7-8-28(20)26-19)10-18(30)25-14-5-6-16(23)17(24)9-14/h1-9,29H,10-11H2,(H,25,30)
InChIKeySBXFNOQKKMTHDB-UHFFFAOYSA-N
XLogP2.71
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 91887259
N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 91887305
2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 91887239
N-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 91887268
N-[(4-fluorophenyl)methyl]-2-[3-(hydroxymethyl)-2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 91894137
ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
CID 91887249
2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide
CID 91903896
2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 91887325
N-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 91893925
2-(4-fluorophenyl)-3-(hydroxymethyl)-5-(2-phenylethyl)pyrazolo[1,5-a]pyrazin-4-one
CID 91913703
2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-fluorophenyl)acetamide
CID 16875832
5-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 91894143

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (CID 91887300) is N-(3,4-difluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-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)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The InChIKey is SBXFNOQKKMTHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c22-13-3-1-12(2-4-13)19-15(11-29)20-21(31)27(7-8-28(20)26-19)10-18(30)25-14-5-6-16(23)17(24)9-14/h1-9,29H,10-11H2,(H,25,30).
What are the key properties of N-(3,4-difluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
N-(3,4-difluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide has a molecular weight of 428.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is sourced from PubChem (CID 91887300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).