5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione

C30H43N3O3 — CID 46888177

IUPAC5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(C)cc1)C2=O
InChIInChI=1S/C30H43N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(34)27-26-28(32-31-27)30(36)33(29(26)35)24-21-19-23(2)20-22-24/h19-22H,3-18H2,1-2H3,(H,31,32)
InChIKeyDVKASZYWAIJCAC-UHFFFAOYSA-N
MW493.69 g/mol
LogP7.96
Rot. Bonds18

About 5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione

5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione (PubChem CID 46888177) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
PubChem CID46888177
Molecular FormulaC30H43N3O3
Molecular Weight493.69 g/mol
Exact Mass493.33
IUPAC Name5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(C)cc1)C2=O
InChIInChI=1S/C30H43N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(34)27-26-28(32-31-27)30(36)33(29(26)35)24-21-19-23(2)20-22-24/h19-22H,3-18H2,1-2H3,(H,31,32)
InChIKeyDVKASZYWAIJCAC-UHFFFAOYSA-N
XLogP7.96
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The IUPAC name of 5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione (CID 46888177) is 5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione.
What is the SMILES notation for 5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The canonical SMILES for 5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione is CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(C)cc1)C2=O.
What is the InChIKey of 5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The InChIKey is DVKASZYWAIJCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(34)27-26-28(32-31-27)30(36)33(29(26)35)24-21-19-23(2)20-22-24/h19-22H,3-18H2,1-2H3,(H,31,32).
What are the key properties of 5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione has a molecular weight of 493.69 g/mol, XLogP of 7.96, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione is sourced from PubChem (CID 46888177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).