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

C23H15BrN4O3 — CID 56694185

IUPAC4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c2C(c2ccc(Br)cc2)N1c1ccccc1
InChIInChI=1S/C23H15BrN4O3/c24-16-10-6-15(7-11-16)22-19-20(14-8-12-18(13-9-14)28(30)31)25-26-21(19)23(29)27(22)17-4-2-1-3-5-17/h1-13,22H,(H,25,26)
InChIKeyJXBFBSDXXBWGCE-UHFFFAOYSA-N
MW475.30 g/mol
LogP5.50
Rot. Bonds4

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

4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 56694185) has the molecular formula C23H15BrN4O3 and a molecular weight of 475.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID56694185
Molecular FormulaC23H15BrN4O3
Molecular Weight475.30 g/mol
Exact Mass474.03
IUPAC Name4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c2C(c2ccc(Br)cc2)N1c1ccccc1
InChIInChI=1S/C23H15BrN4O3/c24-16-10-6-15(7-11-16)22-19-20(14-8-12-18(13-9-14)28(30)31)25-26-21(19)23(29)27(22)17-4-2-1-3-5-17/h1-13,22H,(H,25,26)
InChIKeyJXBFBSDXXBWGCE-UHFFFAOYSA-N
XLogP5.50
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.30
LogP ≤ 55.50
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 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 56694185) is 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c2C(c2ccc(Br)cc2)N1c1ccccc1.
What is the InChIKey of 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JXBFBSDXXBWGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O3/c24-16-10-6-15(7-11-16)22-19-20(14-8-12-18(13-9-14)28(30)31)25-26-21(19)23(29)27(22)17-4-2-1-3-5-17/h1-13,22H,(H,25,26).
What are the key properties of 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 475.30 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 56694185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).