3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H15FN4O3 — CID 3782454

IUPAC3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc(F)cc3)c2C(c2ccccc2[N+](=O)[O-])N1c1ccccc1
InChIInChI=1S/C23H15FN4O3/c24-15-12-10-14(11-13-15)20-19-21(26-25-20)23(29)27(16-6-2-1-3-7-16)22(19)17-8-4-5-9-18(17)28(30)31/h1-13,22H,(H,25,26)
InChIKeyZDOXYUBNQFOOIM-UHFFFAOYSA-N
MW414.40 g/mol
LogP4.87
Rot. Bonds4

About 3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 3782454) has the molecular formula C23H15FN4O3 and a molecular weight of 414.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID3782454
Molecular FormulaC23H15FN4O3
Molecular Weight414.40 g/mol
Exact Mass414.11
IUPAC Name3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc(F)cc3)c2C(c2ccccc2[N+](=O)[O-])N1c1ccccc1
InChIInChI=1S/C23H15FN4O3/c24-15-12-10-14(11-13-15)20-19-21(26-25-20)23(29)27(16-6-2-1-3-7-16)22(19)17-8-4-5-9-18(17)28(30)31/h1-13,22H,(H,25,26)
InChIKeyZDOXYUBNQFOOIM-UHFFFAOYSA-N
XLogP4.87
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 3782454) is 3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccc(F)cc3)c2C(c2ccccc2[N+](=O)[O-])N1c1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is ZDOXYUBNQFOOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4O3/c24-15-12-10-14(11-13-15)20-19-21(26-25-20)23(29)27(16-6-2-1-3-7-16)22(19)17-8-4-5-9-18(17)28(30)31/h1-13,22H,(H,25,26).
What are the key properties of 3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 414.40 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 3782454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).