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

C29H40ClN3O3 — CID 46887901

IUPAC5-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc(Cl)c1)C2=O
InChIInChI=1S/C29H40ClN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(34)26-25-27(32-31-26)29(36)33(28(25)35)23-19-17-18-22(30)21-23/h17-19,21H,2-16,20H2,1H3,(H,31,32)
InChIKeySXKAMZUMGJLQBQ-UHFFFAOYSA-N
MW514.11 g/mol
LogP8.31
Rot. Bonds18

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

5-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione (PubChem CID 46887901) has the molecular formula C29H40ClN3O3 and a molecular weight of 514.11 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
PubChem CID46887901
Molecular FormulaC29H40ClN3O3
Molecular Weight514.11 g/mol
Exact Mass513.28
IUPAC Name5-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc(Cl)c1)C2=O
InChIInChI=1S/C29H40ClN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(34)26-25-27(32-31-26)29(36)33(28(25)35)23-19-17-18-22(30)21-23/h17-19,21H,2-16,20H2,1H3,(H,31,32)
InChIKeySXKAMZUMGJLQBQ-UHFFFAOYSA-N
XLogP8.31
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 58.31
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-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The IUPAC name of 5-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione (CID 46887901) is 5-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione.
What is the SMILES notation for 5-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The canonical SMILES for 5-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione is CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc(Cl)c1)C2=O.
What is the InChIKey of 5-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The InChIKey is SXKAMZUMGJLQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(34)26-25-27(32-31-26)29(36)33(28(25)35)23-19-17-18-22(30)21-23/h17-19,21H,2-16,20H2,1H3,(H,31,32).
What are the key properties of 5-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
5-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione has a molecular weight of 514.11 g/mol, XLogP of 8.31, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione is sourced from PubChem (CID 46887901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).