J41

5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one

Created:	2018-08-08
Last modified:	2021-04-21

Find Related PDB Entry
1 entries where J41 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	17

2D diagram of J41

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
Systematic Name (OpenEye OEToolkits)	5-methyl-2,3-diphenyl-4~{H}-pyrazolo[1,5-a]pyrimidin-7-one
Formula	C₁₉ H₁₅ N₃ O
Molecular Weight	301.342
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4cccc(c3c1n(C(C=C(N1)C)=O)nc3c2ccccc2)c4
SMILES	CACTVS	3.385	CC1=CC(=O)n2nc(c3ccccc3)c(c4ccccc4)c2N1
SMILES	OpenEye OEToolkits	2.0.6	CC1=CC(=O)n2c(c(c(n2)c3ccccc3)c4ccccc4)N1
Canonical SMILES	CACTVS	3.385	CC1=CC(=O)n2nc(c3ccccc3)c(c4ccccc4)c2N1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC1=CC(=O)n2c(c(c(n2)c3ccccc3)c4ccccc4)N1
InChI	InChI	1.03	InChI=1S/C19H15N3O/c1-13-12-16(23)22-19(20-13)17(14-8-4-2-5-9-14)18(21-22)15-10-6-3-7-11-15/h2-12,20H,1H3
InChIKey	InChI	1.03	BMPPFRFXVLJIEW-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.