5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one

C20H15BrFN3O2 — CID 91887191

IUPAC5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESO=c1c2c(CO)c(-c3ccc(F)cc3)nn2ccn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H15BrFN3O2/c21-15-5-1-13(2-6-15)11-24-9-10-25-19(20(24)27)17(12-26)18(23-25)14-3-7-16(22)8-4-14/h1-10,26H,11-12H2
InChIKeyIEPXZAUGWIIOOB-UHFFFAOYSA-N
MW428.26 g/mol
LogP3.61
Rot. Bonds4

About 5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one

5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 91887191) has the molecular formula C20H15BrFN3O2 and a molecular weight of 428.26 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one
PubChem CID91887191
Molecular FormulaC20H15BrFN3O2
Molecular Weight428.26 g/mol
Exact Mass427.03
IUPAC Name5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESO=c1c2c(CO)c(-c3ccc(F)cc3)nn2ccn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H15BrFN3O2/c21-15-5-1-13(2-6-15)11-24-9-10-25-19(20(24)27)17(12-26)18(23-25)14-3-7-16(22)8-4-14/h1-10,26H,11-12H2
InChIKeyIEPXZAUGWIIOOB-UHFFFAOYSA-N
XLogP3.61
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one (CID 91887191) is 5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one is O=c1c2c(CO)c(-c3ccc(F)cc3)nn2ccn1Cc1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is IEPXZAUGWIIOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3O2/c21-15-5-1-13(2-6-15)11-24-9-10-25-19(20(24)27)17(12-26)18(23-25)14-3-7-16(22)8-4-14/h1-10,26H,11-12H2.
What are the key properties of 5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one?
5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 428.26 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 91887191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).