4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid

C24H16FN3O3 — CID 7418652

IUPAC4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C24H16FN3O3/c25-18-9-5-4-8-17(18)22-19-20(14-6-2-1-3-7-14)26-27-21(19)23(29)28(22)16-12-10-15(11-13-16)24(30)31/h1-13,22H,(H,26,27)(H,30,31)/t22-/m1/s1
InChIKeyHVXOGVNAMZQMGT-JOCHJYFZSA-N
MW413.41 g/mol
LogP4.66
Rot. Bonds4

About 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid

4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid (PubChem CID 7418652) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
PubChem CID7418652
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC Name4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C24H16FN3O3/c25-18-9-5-4-8-17(18)22-19-20(14-6-2-1-3-7-14)26-27-21(19)23(29)28(22)16-12-10-15(11-13-16)24(30)31/h1-13,22H,(H,26,27)(H,30,31)/t22-/m1/s1
InChIKeyHVXOGVNAMZQMGT-JOCHJYFZSA-N
XLogP4.66
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467444
4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 51436112
(4R)-3-(4-bromophenyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467422
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-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 11922633
(4R)-4-(2-nitrophenyl)-3,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1122790
(4S)-5-(4-fluorophenyl)-4-(2-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1279451
4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 56588810
4-(2-fluorophenyl)-3-methyl-5-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 3696568
(4R)-4-(2-fluorophenyl)-3-methyl-5-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 936928

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid (CID 7418652) is 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccccc2F)cc1.
What is the InChIKey of 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
The InChIKey is HVXOGVNAMZQMGT-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H16FN3O3/c25-18-9-5-4-8-17(18)22-19-20(14-6-2-1-3-7-14)26-27-21(19)23(29)28(22)16-12-10-15(11-13-16)24(30)31/h1-13,22H,(H,26,27)(H,30,31)/t22-/m1/s1.
What are the key properties of 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid has a molecular weight of 413.41 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 7418652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).