methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C14H12ClN3O4 — CID 805288

IUPACmethyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]12
InChIInChI=1S/C14H12ClN3O4/c1-6-3-4-7(15)5-8(6)18-12(19)9-10(13(18)20)16-17-11(9)14(21)22-2/h3-5,9-10,16H,1-2H3/t9-,10+/m1/s1
InChIKeyZOQPQDXPGPZXDV-ZJUUUORDSA-N
MW321.72 g/mol
LogP0.64
Rot. Bonds2

About methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 805288) has the molecular formula C14H12ClN3O4 and a molecular weight of 321.72 g/mol. Its IUPAC name is methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID805288
Molecular FormulaC14H12ClN3O4
Molecular Weight321.72 g/mol
Exact Mass321.05
IUPAC Namemethyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]12
InChIInChI=1S/C14H12ClN3O4/c1-6-3-4-7(15)5-8(6)18-12(19)9-10(13(18)20)16-17-11(9)14(21)22-2/h3-5,9-10,16H,1-2H3/t9-,10+/m1/s1
InChIKeyZOQPQDXPGPZXDV-ZJUUUORDSA-N
XLogP0.64
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 50.64
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 (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 805288) is methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is ZOQPQDXPGPZXDV-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H12ClN3O4/c1-6-3-4-7(15)5-8(6)18-12(19)9-10(13(18)20)16-17-11(9)14(21)22-2/h3-5,9-10,16H,1-2H3/t9-,10+/m1/s1.
What are the key properties of methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 321.72 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 805288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).