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

C24H16FN3O3 — CID 19589039

IUPAC4-[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)c3C2c2ccccc2F)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)
InChIKeyHVXOGVNAMZQMGT-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.66
Rot. Bonds4

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

4-[4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid (PubChem CID 19589039) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
PubChem CID19589039
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC Name4-[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)c3C2c2ccccc2F)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)
InChIKeyHVXOGVNAMZQMGT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid (CID 19589039) is 4-[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-[4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[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)c3C2c2ccccc2F)cc1.
What is the InChIKey of 4-[4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
The InChIKey is HVXOGVNAMZQMGT-UHFFFAOYSA-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).
What are the key properties of 4-[4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
4-[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-[4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 19589039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).