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

C31H43N3O5 — CID 46888227

IUPACmethyl 4-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(C(=O)OC)cc1)C2=O
InChIInChI=1S/C31H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(35)27-26-28(33-32-27)30(37)34(29(26)36)24-21-19-23(20-22-24)31(38)39-2/h19-22H,3-18H2,1-2H3,(H,32,33)
InChIKeyBDRVTFHSCHWCFC-UHFFFAOYSA-N
MW537.70 g/mol
LogP7.44
Rot. Bonds19

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

methyl 4-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate (PubChem CID 46888227) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is methyl 4-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate
PubChem CID46888227
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Namemethyl 4-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(C(=O)OC)cc1)C2=O
InChIInChI=1S/C31H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(35)27-26-28(33-32-27)30(37)34(29(26)36)24-21-19-23(20-22-24)31(38)39-2/h19-22H,3-18H2,1-2H3,(H,32,33)
InChIKeyBDRVTFHSCHWCFC-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'}

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

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Related Compounds

ethyl 4-(3-methyl-6-oxo-4-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoate
CID 662826
Methyl 4-[3-methyl-5-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
CID 3436636
Ethyl 4-[4-(4-ethylphenyl)-6-oxo-3-phenyl-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020073
Ethyl 4-[4-(4-ethylphenyl)-3-methyl-6-oxo-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020121
5-(3-methoxyphenyl)-3-stearoylpyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione
CID 46888134
5-(4-methoxyphenyl)-3-stearoylpyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione
CID 46888135
5-phenyl-3-stearoylpyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione
CID 46888174
methyl 2-(4,6-dioxo-3-stearoylpyrrolo[3,4-c]pyrazol-5(1H,4H,6H)-yl)benzoate
CID 46888226
methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4621119
Ethyl 4-{6-oxo-3-phenyl-4-[4-(propan-2-YL)phenyl]-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL}benzoate
CID 16020075
Ethyl 4-[4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020090
3-stearoyl-5-p-tolylpyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione
CID 46888177

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate?
The IUPAC name of methyl 4-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate (CID 46888227) is methyl 4-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate.
What is the SMILES notation for methyl 4-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate?
The canonical SMILES for methyl 4-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate is CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(C(=O)OC)cc1)C2=O.
What is the InChIKey of methyl 4-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate?
The InChIKey is BDRVTFHSCHWCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(35)27-26-28(33-32-27)30(37)34(29(26)36)24-21-19-23(20-22-24)31(38)39-2/h19-22H,3-18H2,1-2H3,(H,32,33).
What are the key properties of methyl 4-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate?
methyl 4-(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 4-(3-octadecanoyl-4,6-dioxo-1H-pyrrolo[3,4-d]pyrazol-5-yl)benzoate is sourced from PubChem (CID 46888227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).