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

C27H19ClN4O5 — CID 3999486

IUPAC4-[1-(1,3-benzodioxol-5-yl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-(3-chlorophenyl)-3-ethylpyrazol-5-olate
SMILESCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C27H19ClN4O5/c1-2-19-22(26(34)32(29-19)18-8-6-7-16(28)13-18)23-24(30-11-4-3-5-12-30)27(35)31(25(23)33)17-9-10-20-21(14-17)37-15-36-20/h3-14H,2,15H2,1H3
InChIKeyLTTUNCVRFKSZIC-UHFFFAOYSA-N
MW514.93 g/mol
LogP3.12
Rot. Bonds5

About 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

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 (PubChem CID 3999486) has the molecular formula C27H19ClN4O5 and a molecular weight of 514.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-(3-chlorophenyl)-3-ethylpyrazol-5-olate
PubChem CID3999486
Molecular FormulaC27H19ClN4O5
Molecular Weight514.93 g/mol
Exact Mass514.10
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-(3-chlorophenyl)-3-ethylpyrazol-5-olate
SMILESCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C27H19ClN4O5/c1-2-19-22(26(34)32(29-19)18-8-6-7-16(28)13-18)23-24(30-11-4-3-5-12-30)27(35)31(25(23)33)17-9-10-20-21(14-17)37-15-36-20/h3-14H,2,15H2,1H3
InChIKeyLTTUNCVRFKSZIC-UHFFFAOYSA-N
XLogP3.12
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.93
LogP ≤ 53.12
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)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3993829
1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate
CID 3341826
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)-3-ethyl-4-[1-(4-methoxyphenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate
CID 4018121
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
1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate
CID 3905279
4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate
CID 3945295
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
1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate
CID 3880250
4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 75193319
3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate
CID 4012813
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 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?
The InChIKey is LTTUNCVRFKSZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O5/c1-2-19-22(26(34)32(29-19)18-8-6-7-16(28)13-18)23-24(30-11-4-3-5-12-30)27(35)31(25(23)33)17-9-10-20-21(14-17)37-15-36-20/h3-14H,2,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 514.93 g/mol, XLogP of 3.12, 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)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-(3-chlorophenyl)-3-ethylpyrazol-5-olate is sourced from PubChem (CID 3999486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).