1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C25H18F2N4O5 — CID 137222044

IUPAC1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1C2C(c3cccc([N+](=O)[O-])c3O)=NN(c3ccc(F)cc3)C2C(=O)N1CCc1ccc(F)cc1
InChIInChI=1S/C25H18F2N4O5/c26-15-6-4-14(5-7-15)12-13-29-24(33)20-21(18-2-1-3-19(23(18)32)31(35)36)28-30(22(20)25(29)34)17-10-8-16(27)9-11-17/h1-11,20,22,32H,12-13H2
InChIKeyWWAZGBGSYVXHDR-UHFFFAOYSA-N
MW492.44 g/mol
LogP3.40
Rot. Bonds6

About 1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 137222044) has the molecular formula C25H18F2N4O5 and a molecular weight of 492.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID137222044
Molecular FormulaC25H18F2N4O5
Molecular Weight492.44 g/mol
Exact Mass492.12
IUPAC Name1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1C2C(c3cccc([N+](=O)[O-])c3O)=NN(c3ccc(F)cc3)C2C(=O)N1CCc1ccc(F)cc1
InChIInChI=1S/C25H18F2N4O5/c26-15-6-4-14(5-7-15)12-13-29-24(33)20-21(18-2-1-3-19(23(18)32)31(35)36)28-30(22(20)25(29)34)17-10-8-16(27)9-11-17/h1-11,20,22,32H,12-13H2
InChIKeyWWAZGBGSYVXHDR-UHFFFAOYSA-N
XLogP3.40
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of 1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 137222044) is 1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for 1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C1C2C(c3cccc([N+](=O)[O-])c3O)=NN(c3ccc(F)cc3)C2C(=O)N1CCc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is WWAZGBGSYVXHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O5/c26-15-6-4-14(5-7-15)12-13-29-24(33)20-21(18-2-1-3-19(23(18)32)31(35)36)28-30(22(20)25(29)34)17-10-8-16(27)9-11-17/h1-11,20,22,32H,12-13H2.
What are the key properties of 1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 492.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 137222044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).