4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate

C28H22N4O5 — CID 3993829

IUPAC4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
SMILESCCc1nn(-c2ccccc2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C28H22N4O5/c1-3-20-23(27(34)32(29-20)18-9-5-4-6-10-18)24-25(30-13-7-8-17(2)15-30)28(35)31(26(24)33)19-11-12-21-22(14-19)37-16-36-21/h4-15H,3,16H2,1-2H3
InChIKeyJQCMQHJTYFXWDJ-UHFFFAOYSA-N
MW494.51 g/mol
LogP2.77
Rot. Bonds5

About 4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate

4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate (PubChem CID 3993829) has the molecular formula C28H22N4O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
PubChem CID3993829
Molecular FormulaC28H22N4O5
Molecular Weight494.51 g/mol
Exact Mass494.16
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
SMILESCCc1nn(-c2ccccc2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C28H22N4O5/c1-3-20-23(27(34)32(29-20)18-9-5-4-6-10-18)24-25(30-13-7-8-17(2)15-30)28(35)31(26(24)33)19-11-12-21-22(14-19)37-16-36-21/h4-15H,3,16H2,1-2H3
InChIKeyJQCMQHJTYFXWDJ-UHFFFAOYSA-N
XLogP2.77
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-(1,3-benzodioxol-5-yl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-(3-chlorophenyl)-3-ethylpyrazol-5-olate
CID 3999486
4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3533990
3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate
CID 4012813
4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3952144
1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
CID 5028054
1-(3-chlorophenyl)-4-[1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
CID 3948049
4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 5239437
4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
CID 3892739
1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate
CID 3315149
4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
CID 3472283
4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 3552904
1-(4-fluorophenyl)-4-[4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-propylpyrazol-5-olate
CID 5002061

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate (CID 3993829) is 4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate is CCc1nn(-c2ccccc2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate?
The InChIKey is JQCMQHJTYFXWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O5/c1-3-20-23(27(34)32(29-20)18-9-5-4-6-10-18)24-25(30-13-7-8-17(2)15-30)28(35)31(26(24)33)19-11-12-21-22(14-19)37-16-36-21/h4-15H,3,16H2,1-2H3.
What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate?
4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate has a molecular weight of 494.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate is sourced from PubChem (CID 3993829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).