3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C21H19N3O3 — CID 4662023

IUPAC3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2C(=O)N(c3ccc(C)cc3)C(=O)C12
InChIInChI=1S/C21H19N3O3/c1-12-4-8-15(9-5-12)23-20(26)17-18(14(3)25)22-24(19(17)21(23)27)16-10-6-13(2)7-11-16/h4-11,17,19H,1-3H3
InChIKeyDFPRLVSTULKADY-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.63
Rot. Bonds3

About 3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 4662023) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID4662023
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2C(=O)N(c3ccc(C)cc3)C(=O)C12
InChIInChI=1S/C21H19N3O3/c1-12-4-8-15(9-5-12)23-20(26)17-18(14(3)25)22-24(19(17)21(23)27)16-10-6-13(2)7-11-16/h4-11,17,19H,1-3H3
InChIKeyDFPRLVSTULKADY-UHFFFAOYSA-N
XLogP2.63
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of 3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 4662023) is 3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for 3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for 3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is CC(=O)C1=NN(c2ccc(C)cc2)C2C(=O)N(c3ccc(C)cc3)C(=O)C12.
What is the InChIKey of 3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is DFPRLVSTULKADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-12-4-8-15(9-5-12)23-20(26)17-18(14(3)25)22-24(19(17)21(23)27)16-10-6-13(2)7-11-16/h4-11,17,19H,1-3H3.
What are the key properties of 3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 361.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,5-bis(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 4662023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).