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

C30H43N3O4 — CID 46888134

IUPAC5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc(OC)c1)C2=O
InChIInChI=1S/C30H43N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(34)27-26-28(32-31-27)30(36)33(29(26)35)23-19-18-20-24(22-23)37-2/h18-20,22H,3-17,21H2,1-2H3,(H,31,32)
InChIKeySLYXKFRYYRXHFU-UHFFFAOYSA-N
MW509.69 g/mol
LogP7.66
Rot. Bonds19

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

5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione (PubChem CID 46888134) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
PubChem CID46888134
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Name5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc(OC)c1)C2=O
InChIInChI=1S/C30H43N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(34)27-26-28(32-31-27)30(36)33(29(26)35)23-19-18-20-24(22-23)37-2/h18-20,22H,3-17,21H2,1-2H3,(H,31,32)
InChIKeySLYXKFRYYRXHFU-UHFFFAOYSA-N
XLogP7.66
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-3-stearoylpyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione
CID 46888135
methyl 2-(4,6-dioxo-3-stearoylpyrrolo[3,4-c]pyrazol-5(1H,4H,6H)-yl)benzoate
CID 46888226
methyl 4-(4,6-dioxo-3-stearoylpyrrolo[3,4-c]pyrazol-5(1H,4H,6H)-yl)benzoate
CID 46888227
3-Tert-butyl-5-(4-fluorophenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045098
4-(4-methoxyphenyl)-3,5-diphenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 2878506
3-Tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365350
5-(4-Acetylphenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365414
3-Tert-butyl-4-(2-methoxyphenyl)-5-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365771
3-Tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365917
3-Tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365930
3-Tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58366032
3-Tert-butyl-4-(2-methoxyphenyl)-5-(4-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 68275840

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The IUPAC name of 5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione (CID 46888134) is 5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione.
What is the SMILES notation for 5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The canonical SMILES for 5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione is CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc(OC)c1)C2=O.
What is the InChIKey of 5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The InChIKey is SLYXKFRYYRXHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(34)27-26-28(32-31-27)30(36)33(29(26)35)23-19-18-20-24(22-23)37-2/h18-20,22H,3-17,21H2,1-2H3,(H,31,32).
What are the key properties of 5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione has a molecular weight of 509.69 g/mol, XLogP of 7.66, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-3-octadecanoyl-1H-pyrrolo[3,4-d]pyrazole-4,6-dione is sourced from PubChem (CID 46888134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).