methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C19H12Cl2N4O6 — CID 27001687

IUPACmethyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@]2(c3cccc([N+](=O)[O-])c3)C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H12Cl2N4O6/c1-31-17(27)15-14-16(26)24(10-5-6-12(20)13(21)8-10)18(28)19(14,23-22-15)9-3-2-4-11(7-9)25(29)30/h2-8,14,23H,1H3/t14-,19+/m1/s1
InChIKeySUGNKSZEZJKGFE-KUHUBIRLSA-N
MW463.23 g/mol
LogP2.42
Rot. Bonds4

About methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 27001687) has the molecular formula C19H12Cl2N4O6 and a molecular weight of 463.23 g/mol. Its IUPAC name is methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID27001687
Molecular FormulaC19H12Cl2N4O6
Molecular Weight463.23 g/mol
Exact Mass462.01
IUPAC Namemethyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@]2(c3cccc([N+](=O)[O-])c3)C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H12Cl2N4O6/c1-31-17(27)15-14-16(26)24(10-5-6-12(20)13(21)8-10)18(28)19(14,23-22-15)9-3-2-4-11(7-9)25(29)30/h2-8,14,23H,1H3/t14-,19+/m1/s1
InChIKeySUGNKSZEZJKGFE-KUHUBIRLSA-N
XLogP2.42
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3964675
ethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 27276881
ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2857186
methyl 6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112900
methyl 6a-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3714423
ethyl (3aS,6aR)-6a-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40736157
methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 987500
methyl 6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3521061
ethyl (3aS,6aR)-6a-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7390591
ethyl (3aS,6aS)-5-(4-chlorophenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1127486
ethyl (3aS,6aR)-6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7386300
ethyl (3aR,6aR)-6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7386297

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 27001687) is methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN[C@]2(c3cccc([N+](=O)[O-])c3)C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is SUGNKSZEZJKGFE-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H12Cl2N4O6/c1-31-17(27)15-14-16(26)24(10-5-6-12(20)13(21)8-10)18(28)19(14,23-22-15)9-3-2-4-11(7-9)25(29)30/h2-8,14,23H,1H3/t14-,19+/m1/s1.
What are the key properties of methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 463.23 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 27001687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).