(3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C23H15FN4O4 — CID 98463112

IUPAC(3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccccc1F
InChIInChI=1S/C23H15FN4O4/c24-17-8-4-5-9-18(17)26-22(29)19-20(14-10-12-16(13-11-14)28(31)32)25-27(21(19)23(26)30)15-6-2-1-3-7-15/h1-13,19,21H/t19-,21-/m0/s1
InChIKeyNHZSZGDVBIEKJZ-FPOVZHCZSA-N
MW430.40 g/mol
LogP3.52
Rot. Bonds4

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

(3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98463112) has the molecular formula C23H15FN4O4 and a molecular weight of 430.40 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID98463112
Molecular FormulaC23H15FN4O4
Molecular Weight430.40 g/mol
Exact Mass430.11
IUPAC Name(3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccccc1F
InChIInChI=1S/C23H15FN4O4/c24-17-8-4-5-9-18(17)26-22(29)19-20(14-10-12-16(13-11-14)28(31)32)25-27(21(19)23(26)30)15-6-2-1-3-7-15/h1-13,19,21H/t19-,21-/m0/s1
InChIKeyNHZSZGDVBIEKJZ-FPOVZHCZSA-N
XLogP3.52
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(3aR,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98459329
(3aS,6aS)-5-(2-chlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98135081
(3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98154380
5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 3769546
(3aS,6aR)-5-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98454414
(3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98166414
(3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124553831
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98199275
(3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 7173247
(3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98078181
(3aR,6aR)-5-(3-fluorophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7214936
(3aR,6aR)-3-(4-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 26916823

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98463112) is (3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccccc1F.
What is the InChIKey of (3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is NHZSZGDVBIEKJZ-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H15FN4O4/c24-17-8-4-5-9-18(17)26-22(29)19-20(14-10-12-16(13-11-14)28(31)32)25-27(21(19)23(26)30)15-6-2-1-3-7-15/h1-13,19,21H/t19-,21-/m0/s1.
What are the key properties of (3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 430.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98463112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).