(4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one

C27H24BrN3O3 — CID 39835089

IUPAC(4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2Cc2ccccc2)cc(Br)c1O
InChIInChI=1S/C27H24BrN3O3/c1-16-9-11-18(12-10-16)23-22-24(19-13-20(28)26(32)21(14-19)34-3)31(15-17-7-5-4-6-8-17)27(33)25(22)30(2)29-23/h4-14,24,32H,15H2,1-3H3/t24-/m1/s1
InChIKeyWLCFQLOYEICNEV-XMMPIXPASA-N
MW518.41 g/mol
LogP5.62
Rot. Bonds5

About (4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one

(4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 39835089) has the molecular formula C27H24BrN3O3 and a molecular weight of 518.41 g/mol. Its IUPAC name is (4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID39835089
Molecular FormulaC27H24BrN3O3
Molecular Weight518.41 g/mol
Exact Mass517.10
IUPAC Name(4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2Cc2ccccc2)cc(Br)c1O
InChIInChI=1S/C27H24BrN3O3/c1-16-9-11-18(12-10-16)23-22-24(19-13-20(28)26(32)21(14-19)34-3)31(15-17-7-5-4-6-8-17)27(33)25(22)30(2)29-23/h4-14,24,32H,15H2,1-3H3/t24-/m1/s1
InChIKeyWLCFQLOYEICNEV-XMMPIXPASA-N
XLogP5.62
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783033
5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 56959193
1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3378065
(4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 39835082
1-benzyl-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3387017
2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261465
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810343
1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3390964
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3555270
(4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 98208835
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144803
5-benzyl-4-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856386

Frequently Asked Questions

What is the IUPAC name of (4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 39835089) is (4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is COc1cc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2Cc2ccccc2)cc(Br)c1O.
What is the InChIKey of (4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is WLCFQLOYEICNEV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H24BrN3O3/c1-16-9-11-18(12-10-16)23-22-24(19-13-20(28)26(32)21(14-19)34-3)31(15-17-7-5-4-6-8-17)27(33)25(22)30(2)29-23/h4-14,24,32H,15H2,1-3H3/t24-/m1/s1.
What are the key properties of (4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
(4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 518.41 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 39835089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).