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

C19H14ClN3O4 — CID 7209876

IUPACbenzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESO=C(OCc1ccccc1)C1=NN[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H14ClN3O4/c20-12-7-4-8-13(9-12)23-17(24)14-15(18(23)25)21-22-16(14)19(26)27-10-11-5-2-1-3-6-11/h1-9,14-15,21H,10H2/t14-,15-/m1/s1
InChIKeyVSQNPDNAJBBYCH-HUUCEWRRSA-N
MW383.79 g/mol
LogP1.90
Rot. Bonds4

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

benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7209876) has the molecular formula C19H14ClN3O4 and a molecular weight of 383.79 g/mol. Its IUPAC name is benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID7209876
Molecular FormulaC19H14ClN3O4
Molecular Weight383.79 g/mol
Exact Mass383.07
IUPAC Namebenzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESO=C(OCc1ccccc1)C1=NN[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H14ClN3O4/c20-12-7-4-8-13(9-12)23-17(24)14-15(18(23)25)21-22-16(14)19(26)27-10-11-5-2-1-3-6-11/h1-9,14-15,21H,10H2/t14-,15-/m1/s1
InChIKeyVSQNPDNAJBBYCH-HUUCEWRRSA-N
XLogP1.90
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 51.90
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

benzyl 5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3157105
benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3271602
benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3977237
ethyl (3aS,6aS)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1489839
ethyl 5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2930142
ethyl (3aR,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6546559
ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7258888
ethyl (3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079875
methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079872
3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 3270221
methyl 5-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112896
methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7367768

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7209876) is benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is O=C(OCc1ccccc1)C1=NN[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12.
What is the InChIKey of benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is VSQNPDNAJBBYCH-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H14ClN3O4/c20-12-7-4-8-13(9-12)23-17(24)14-15(18(23)25)21-22-16(14)19(26)27-10-11-5-2-1-3-6-11/h1-9,14-15,21H,10H2/t14-,15-/m1/s1.
What are the key properties of benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 383.79 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7209876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).