benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C19H14BrN3O4 — CID 3271602

IUPACbenzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESO=C(OCc1ccccc1)C1=NNC2C(=O)N(c3ccccc3Br)C(=O)C12
InChIInChI=1S/C19H14BrN3O4/c20-12-8-4-5-9-13(12)23-17(24)14-15(18(23)25)21-22-16(14)19(26)27-10-11-6-2-1-3-7-11/h1-9,14-15,21H,10H2
InChIKeyVWTACNHGAQUKPO-UHFFFAOYSA-N
MW428.24 g/mol
LogP2.01
Rot. Bonds4

About benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3271602) has the molecular formula C19H14BrN3O4 and a molecular weight of 428.24 g/mol. Its IUPAC name is benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3271602
Molecular FormulaC19H14BrN3O4
Molecular Weight428.24 g/mol
Exact Mass427.02
IUPAC Namebenzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESO=C(OCc1ccccc1)C1=NNC2C(=O)N(c3ccccc3Br)C(=O)C12
InChIInChI=1S/C19H14BrN3O4/c20-12-8-4-5-9-13(12)23-17(24)14-15(18(23)25)21-22-16(14)19(26)27-10-11-6-2-1-3-7-11/h1-9,14-15,21H,10H2
InChIKeyVWTACNHGAQUKPO-UHFFFAOYSA-N
XLogP2.01
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6550126
benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3977237
benzyl 5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3157105
benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7209876
ethyl (3aS,6aR)-5-(2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7218922
ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542314
methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542377
methyl 5-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112896
ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3120144
ethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1107926
ethyl (3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079875
ethyl (3aR,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6546559

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3271602) is benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is O=C(OCc1ccccc1)C1=NNC2C(=O)N(c3ccccc3Br)C(=O)C12.
What is the InChIKey of benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is VWTACNHGAQUKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O4/c20-12-8-4-5-9-13(12)23-17(24)14-15(18(23)25)21-22-16(14)19(26)27-10-11-6-2-1-3-7-11/h1-9,14-15,21H,10H2.
What are the key properties of benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 428.24 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3271602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).