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

C21H16ClFN4O3 — CID 91887221

IUPACN-(2-chlorophenyl)-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)Nc1ccccc1Cl
InChIInChI=1S/C21H16ClFN4O3/c22-16-3-1-2-4-17(16)24-18(29)11-26-9-10-27-20(21(26)30)15(12-28)19(25-27)13-5-7-14(23)8-6-13/h1-10,28H,11-12H2,(H,24,29)
InChIKeyVGHQFBQJHGISMZ-UHFFFAOYSA-N
MW426.84 g/mol
LogP3.09
Rot. Bonds5

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

N-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (PubChem CID 91887221) has the molecular formula C21H16ClFN4O3 and a molecular weight of 426.84 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
PubChem CID91887221
Molecular FormulaC21H16ClFN4O3
Molecular Weight426.84 g/mol
Exact Mass426.09
IUPAC NameN-(2-chlorophenyl)-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)Nc1ccccc1Cl
InChIInChI=1S/C21H16ClFN4O3/c22-16-3-1-2-4-17(16)24-18(29)11-26-9-10-27-20(21(26)30)15(12-28)19(25-27)13-5-7-14(23)8-6-13/h1-10,28H,11-12H2,(H,24,29)
InChIKeyVGHQFBQJHGISMZ-UHFFFAOYSA-N
XLogP3.09
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (CID 91887221) is N-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-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)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The InChIKey is VGHQFBQJHGISMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O3/c22-16-3-1-2-4-17(16)24-18(29)11-26-9-10-27-20(21(26)30)15(12-28)19(25-27)13-5-7-14(23)8-6-13/h1-10,28H,11-12H2,(H,24,29).
What are the key properties of N-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
N-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide has a molecular weight of 426.84 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is sourced from PubChem (CID 91887221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).