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

C19H13BrClN3O4 — CID 51450484

IUPACmethyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2Cl)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12
InChIInChI=1S/C19H13BrClN3O4/c1-28-19(27)15-14-16(24(22-15)13-5-3-2-4-12(13)21)18(26)23(17(14)25)11-8-6-10(20)7-9-11/h2-9,14,16H,1H3/t14-,16-/m0/s1
InChIKeyYCXGMQQBYLLMRS-HOCLYGCPSA-N
MW462.69 g/mol
LogP3.01
Rot. Bonds3

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

methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 51450484) has the molecular formula C19H13BrClN3O4 and a molecular weight of 462.69 g/mol. Its IUPAC name is methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID51450484
Molecular FormulaC19H13BrClN3O4
Molecular Weight462.69 g/mol
Exact Mass460.98
IUPAC Namemethyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2Cl)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12
InChIInChI=1S/C19H13BrClN3O4/c1-28-19(27)15-14-16(24(22-15)13-5-3-2-4-12(13)21)18(26)23(17(14)25)11-8-6-10(20)7-9-11/h2-9,14,16H,1H3/t14-,16-/m0/s1
InChIKeyYCXGMQQBYLLMRS-HOCLYGCPSA-N
XLogP3.01
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.69
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7167313
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
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
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
methyl 5-(3-chloro-2-methylphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4238477
methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3943866
methyl 5-(4-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5111085
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
ethyl 5-(2-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4679722
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1322923
(3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 1036819

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 51450484) is methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN(c2ccccc2Cl)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is YCXGMQQBYLLMRS-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H13BrClN3O4/c1-28-19(27)15-14-16(24(22-15)13-5-3-2-4-12(13)21)18(26)23(17(14)25)11-8-6-10(20)7-9-11/h2-9,14,16H,1H3/t14-,16-/m0/s1.
What are the key properties of methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 462.69 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 51450484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).