3-[7-(2-chlorobenzyl)-5-methyl-2-(1-naphthylmethyl)-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid

HCID 58981007
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Basic information

Standard SMILES
Cn1c(=O)c2c(-c3cccc(C(=O)O)c3)n(Cc3cccc4ccccc34)nc2n(Cc2ccccc2Cl)c1=O
InChIKey
XBMZYCPNUOBSCK-UHFFFAOYSA-N
Molecular formula
C31H23ClN4O4
Average molar mass
551 g/mol

Names & identifiers

Preferred name
3-[7-(2-chlorobenzyl)-5-methyl-2-(1-naphthylmethyl)-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
IUPAC
3-[7-[(2-chlorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid

Names & synonyms

SCHEMBL5410867XBMZYCPNUOBSCK-UHFFFAOYSA-N3-[7-(2-chlorobenzyl)-5-methyl-2-(1-naphthylmethyl)-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid

Database identifiers

PubChem CID
58981007

Properties

Computed structural properties

XLogP
5.6
Topological polar surface area
95.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
6
Heavy atoms
40

Related reactions

2 records
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Compound notes

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