methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C20H15BrClN3O4 — CID 98176077

IUPACmethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12
InChIInChI=1S/C20H15BrClN3O4/c1-10-13(22)4-3-5-14(10)24-18(26)15-16(20(28)29-2)23-25(17(15)19(24)27)12-8-6-11(21)7-9-12/h3-9,15,17H,1-2H3/t15-,17+/m1/s1
InChIKeyRSRKZWWSCVEPRW-WBVHZDCISA-N
MW476.71 g/mol
LogP3.32
Rot. Bonds3

About methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 98176077) has the molecular formula C20H15BrClN3O4 and a molecular weight of 476.71 g/mol. Its IUPAC name is methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID98176077
Molecular FormulaC20H15BrClN3O4
Molecular Weight476.71 g/mol
Exact Mass474.99
IUPAC Namemethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12
InChIInChI=1S/C20H15BrClN3O4/c1-10-13(22)4-3-5-14(10)24-18(26)15-16(20(28)29-2)23-25(17(15)19(24)27)12-8-6-11(21)7-9-12/h3-9,15,17H,1-2H3/t15-,17+/m1/s1
InChIKeyRSRKZWWSCVEPRW-WBVHZDCISA-N
XLogP3.32
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.71
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate with MolForge

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Related Compounds

methyl 5-(3-chloro-2-methylphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4238477
ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40955209
methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 51450484
methyl (3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 27792254
ethyl (3aR,6aR)-5-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530384
methyl (3aR,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6556036
methyl (3aS,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1385929
(3aR,6aR)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124530375
methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7167313
methyl 5-(4-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5111085
ethyl 5-(2-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4679722
methyl (3aR,6aR)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 745216

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 98176077) is methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12.
What is the InChIKey of methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is RSRKZWWSCVEPRW-WBVHZDCISA-N. The full InChI is InChI=1S/C20H15BrClN3O4/c1-10-13(22)4-3-5-14(10)24-18(26)15-16(20(28)29-2)23-25(17(15)19(24)27)12-8-6-11(21)7-9-12/h3-9,15,17H,1-2H3/t15-,17+/m1/s1.
What are the key properties of methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 476.71 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 98176077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).