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

C19H13BrN4O5 — CID 124530354

IUPAC(3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12
InChIInChI=1S/C19H13BrN4O5/c1-10(25)16-15-17(23(21-16)13-3-2-4-14(9-13)24(28)29)19(27)22(18(15)26)12-7-5-11(20)6-8-12/h2-9,15,17H,1H3/t15-,17+/m0/s1
InChIKeyKZYCPWSVXQWNHE-DOTOQJQBSA-N
MW457.24 g/mol
LogP2.68
Rot. Bonds4

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

(3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 124530354) has the molecular formula C19H13BrN4O5 and a molecular weight of 457.24 g/mol. Its IUPAC name is (3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID124530354
Molecular FormulaC19H13BrN4O5
Molecular Weight457.24 g/mol
Exact Mass456.01
IUPAC Name(3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12
InChIInChI=1S/C19H13BrN4O5/c1-10(25)16-15-17(23(21-16)13-3-2-4-14(9-13)24(28)29)19(27)22(18(15)26)12-7-5-11(20)6-8-12/h2-9,15,17H,1H3/t15-,17+/m0/s1
InChIKeyKZYCPWSVXQWNHE-DOTOQJQBSA-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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Related Compounds

(3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124530356
(3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 7173247
3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 4226314
(3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98147105
(3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6542722
ethyl (3aS,6aS)-5-(4-bromophenyl)-1-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530386
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1322923
methyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 41019720
methyl (3aS,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1385929
methyl (3aR,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6556036
(3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6976258
4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide
CID 163139802

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 124530354) is (3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12.
What is the InChIKey of (3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is KZYCPWSVXQWNHE-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H13BrN4O5/c1-10(25)16-15-17(23(21-16)13-3-2-4-14(9-13)24(28)29)19(27)22(18(15)26)12-7-5-11(20)6-8-12/h2-9,15,17H,1H3/t15-,17+/m0/s1.
What are the key properties of (3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-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 (3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 124530354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).