3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C19H13BrN4O5 — CID 4226314

IUPAC3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2ccc(Br)cc2)C2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)C12
InChIInChI=1S/C19H13BrN4O5/c1-10(25)16-15-17(23(21-16)12-8-6-11(20)7-9-12)19(27)22(18(15)26)13-4-2-3-5-14(13)24(28)29/h2-9,15,17H,1H3
InChIKeyOZHLIGBCQPGARM-UHFFFAOYSA-N
MW457.24 g/mol
LogP2.68
Rot. Bonds4

About 3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 4226314) has the molecular formula C19H13BrN4O5 and a molecular weight of 457.24 g/mol. Its IUPAC name is 3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID4226314
Molecular FormulaC19H13BrN4O5
Molecular Weight457.24 g/mol
Exact Mass456.01
IUPAC Name3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2ccc(Br)cc2)C2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)C12
InChIInChI=1S/C19H13BrN4O5/c1-10(25)16-15-17(23(21-16)12-8-6-11(20)7-9-12)19(27)22(18(15)26)13-4-2-3-5-14(13)24(28)29/h2-9,15,17H,1H3
InChIKeyOZHLIGBCQPGARM-UHFFFAOYSA-N
XLogP2.68
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.24
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of 3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 4226314) is 3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for 3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for 3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is CC(=O)C1=NN(c2ccc(Br)cc2)C2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)C12.
What is the InChIKey of 3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is OZHLIGBCQPGARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O5/c1-10(25)16-15-17(23(21-16)12-8-6-11(20)7-9-12)19(27)22(18(15)26)13-4-2-3-5-14(13)24(28)29/h2-9,15,17H,1H3.
What are the key properties of 3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 457.24 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 4226314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).