methyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C19H14ClN3O4 — CID 3541492

IUPACmethyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C19H14ClN3O4/c1-27-17(25)15-14-16(24)23(13-5-3-2-4-6-13)18(26)19(14,22-21-15)11-7-9-12(20)10-8-11/h2-10,14,22H,1H3
InChIKeyNIJLASBVIUXLCL-UHFFFAOYSA-N
MW383.79 g/mol
LogP1.86
Rot. Bonds3

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

methyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3541492) has the molecular formula C19H14ClN3O4 and a molecular weight of 383.79 g/mol. Its IUPAC name is methyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3541492
Molecular FormulaC19H14ClN3O4
Molecular Weight383.79 g/mol
Exact Mass383.07
IUPAC Namemethyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C19H14ClN3O4/c1-27-17(25)15-14-16(24)23(13-5-3-2-4-6-13)18(26)19(14,22-21-15)11-7-9-12(20)10-8-11/h2-10,14,22H,1H3
InChIKeyNIJLASBVIUXLCL-UHFFFAOYSA-N
XLogP1.86
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3541492) is methyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of methyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is NIJLASBVIUXLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4/c1-27-17(25)15-14-16(24)23(13-5-3-2-4-6-13)18(26)19(14,22-21-15)11-7-9-12(20)10-8-11/h2-10,14,22H,1H3.
What are the key properties of methyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 383.79 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6a-(4-chlorophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3541492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).