3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione

C29H41N3O3 — CID 46888174

IUPAC3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C29H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(33)26-25-27(31-30-26)29(35)32(28(25)34)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3,(H,30,31)
InChIKeyOBFNEZPGJGVGGN-UHFFFAOYSA-N
MW479.67 g/mol
LogP7.65
Rot. Bonds18

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

3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione (PubChem CID 46888174) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione.

Molecular Properties

Compound Name3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
PubChem CID46888174
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C29H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(33)26-25-27(31-30-26)29(35)32(28(25)34)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3,(H,30,31)
InChIKeyOBFNEZPGJGVGGN-UHFFFAOYSA-N
XLogP7.65
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 57.65
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 3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The IUPAC name of 3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione (CID 46888174) is 3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione.
What is the SMILES notation for 3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The canonical SMILES for 3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione is CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of 3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The InChIKey is OBFNEZPGJGVGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(33)26-25-27(31-30-26)29(35)32(28(25)34)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3,(H,30,31).
What are the key properties of 3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione has a molecular weight of 479.67 g/mol, XLogP of 7.65, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecanoyl-5-phenyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione is sourced from PubChem (CID 46888174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).