methyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate

C31H43N3O5 — CID 46888226

IUPACmethyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1C(=O)OC)C2=O
InChIInChI=1S/C31H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25(35)27-26-28(33-32-27)30(37)34(29(26)36)24-21-19-18-20-23(24)31(38)39-2/h18-21H,3-17,22H2,1-2H3,(H,32,33)
InChIKeyWSCWPDFPLKDXHU-UHFFFAOYSA-N
MW537.70 g/mol
LogP7.44
Rot. Bonds19

About methyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate

methyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate (PubChem CID 46888226) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is methyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate
PubChem CID46888226
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Namemethyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1C(=O)OC)C2=O
InChIInChI=1S/C31H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25(35)27-26-28(33-32-27)30(37)34(29(26)36)24-21-19-18-20-23(24)31(38)39-2/h18-21H,3-17,22H2,1-2H3,(H,32,33)
InChIKeyWSCWPDFPLKDXHU-UHFFFAOYSA-N
XLogP7.44
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate?
The IUPAC name of methyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate (CID 46888226) is methyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate.
What is the SMILES notation for methyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate?
The canonical SMILES for methyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate is CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1C(=O)OC)C2=O.
What is the InChIKey of methyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate?
The InChIKey is WSCWPDFPLKDXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25(35)27-26-28(33-32-27)30(37)34(29(26)36)24-21-19-18-20-23(24)31(38)39-2/h18-21H,3-17,22H2,1-2H3,(H,32,33).
What are the key properties of methyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate?
methyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate has a molecular weight of 537.70 g/mol, XLogP of 7.44, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate is sourced from PubChem (CID 46888226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).