4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid

C26H21N3O5 — CID 19587795

IUPAC4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
SMILESCOc1cc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)ccc1O
InChIInChI=1S/C26H21N3O5/c1-14-3-5-15(6-4-14)22-21-23(28-27-22)25(31)29(18-10-7-16(8-11-18)26(32)33)24(21)17-9-12-19(30)20(13-17)34-2/h3-13,24,30H,1-2H3,(H,27,28)(H,32,33)
InChIKeySSSOQEUVHUJZEC-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.55
Rot. Bonds5

About 4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid

4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid (PubChem CID 19587795) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
PubChem CID19587795
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
SMILESCOc1cc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)ccc1O
InChIInChI=1S/C26H21N3O5/c1-14-3-5-15(6-4-14)22-21-23(28-27-22)25(31)29(18-10-7-16(8-11-18)26(32)33)24(21)17-9-12-19(30)20(13-17)34-2/h3-13,24,30H,1-2H3,(H,27,28)(H,32,33)
InChIKeySSSOQEUVHUJZEC-UHFFFAOYSA-N
XLogP4.55
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 3456601
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 662815
(4R)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 29132048
(4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 29132047
4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 51467401
4-[4-(3-methoxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 11957226
4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 51436112
(4R)-4-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 41035010
(4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1409615
5-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 663322
(4R)-5-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 1399579
4-(4-chlorophenyl)-5-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4639162

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid (CID 19587795) is 4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid is COc1cc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)ccc1O.
What is the InChIKey of 4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
The InChIKey is SSSOQEUVHUJZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-14-3-5-15(6-4-14)22-21-23(28-27-22)25(31)29(18-10-7-16(8-11-18)26(32)33)24(21)17-9-12-19(30)20(13-17)34-2/h3-13,24,30H,1-2H3,(H,27,28)(H,32,33).
What are the key properties of 4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid has a molecular weight of 455.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 19587795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).