4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate

C24H16N3O4- — CID 11922633

IUPAC4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
SMILESO=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2cccc(O)c2)cc1
InChIInChI=1S/C24H17N3O4/c28-18-8-4-7-16(13-18)22-19-20(14-5-2-1-3-6-14)25-26-21(19)23(29)27(22)17-11-9-15(10-12-17)24(30)31/h1-13,22,28H,(H,25,26)(H,30,31)/p-1/t22-/m1/s1
InChIKeyVIQNETCQZBWKDC-JOCHJYFZSA-M
MW410.41 g/mol
LogP2.90
Rot. Bonds4

About 4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate

4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate (PubChem CID 11922633) has the molecular formula C24H16N3O4- and a molecular weight of 410.41 g/mol. Its IUPAC name is 4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Name4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
PubChem CID11922633
Molecular FormulaC24H16N3O4-
Molecular Weight410.41 g/mol
Exact Mass410.11
IUPAC Name4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
SMILESO=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2cccc(O)c2)cc1
InChIInChI=1S/C24H17N3O4/c28-18-8-4-7-16(13-18)22-19-20(14-5-2-1-3-6-14)25-26-21(19)23(29)27(22)17-11-9-15(10-12-17)24(30)31/h1-13,22,28H,(H,25,26)(H,30,31)/p-1/t22-/m1/s1
InChIKeyVIQNETCQZBWKDC-JOCHJYFZSA-M
XLogP2.90
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 7418651
4-[4-(3-methoxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 11957226
4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 51467401
4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 7418652
ethyl 4-[(4S)-6-oxo-3-phenyl-4-pyridin-3-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 92700866
(4S)-3-(4-nitrophenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 40506782
5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 3456601
4-(4-chlorophenyl)-5-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4639162
4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 19587795
4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 56588810
4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 51436112
ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 92660939

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The IUPAC name of 4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate (CID 11922633) is 4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate.
What is the SMILES notation for 4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The canonical SMILES for 4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate is O=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2cccc(O)c2)cc1.
What is the InChIKey of 4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The InChIKey is VIQNETCQZBWKDC-JOCHJYFZSA-M. The full InChI is InChI=1S/C24H17N3O4/c28-18-8-4-7-16(13-18)22-19-20(14-5-2-1-3-6-14)25-26-21(19)23(29)27(22)17-11-9-15(10-12-17)24(30)31/h1-13,22,28H,(H,25,26)(H,30,31)/p-1/t22-/m1/s1.
What are the key properties of 4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate has a molecular weight of 410.41 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate is sourced from PubChem (CID 11922633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).