methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C22H21N3O4 — CID 15944918

IUPACmethyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3cccc(C)c3C)C(=O)C12
InChIInChI=1S/C22H21N3O4/c1-12-8-10-15(11-9-12)22-17(18(23-24-22)20(27)29-4)19(26)25(21(22)28)16-7-5-6-13(2)14(16)3/h5-11,17,24H,1-4H3
InChIKeySQVCRPCYVJYJJI-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.13
Rot. Bonds3

About methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 15944918) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID15944918
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namemethyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3cccc(C)c3C)C(=O)C12
InChIInChI=1S/C22H21N3O4/c1-12-8-10-15(11-9-12)22-17(18(23-24-22)20(27)29-4)19(26)25(21(22)28)16-7-5-6-13(2)14(16)3/h5-11,17,24H,1-4H3
InChIKeySQVCRPCYVJYJJI-UHFFFAOYSA-N
XLogP2.13
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.13
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 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 15944918) is methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3cccc(C)c3C)C(=O)C12.
What is the InChIKey of methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is SQVCRPCYVJYJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-12-8-10-15(11-9-12)22-17(18(23-24-22)20(27)29-4)19(26)25(21(22)28)16-7-5-6-13(2)14(16)3/h5-11,17,24H,1-4H3.
What are the key properties of methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 15944918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).