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

C29H26N4O3 — CID 4012813

IUPAC3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate
SMILESCCc1ccc[n+](C2=C(c3c(CC)nn(-c4ccccc4)c3[O-])C(=O)N(c3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C29H26N4O3/c1-4-20-10-9-17-31(18-20)26-25(27(34)32(29(26)36)21-15-13-19(3)14-16-21)24-23(5-2)30-33(28(24)35)22-11-7-6-8-12-22/h6-18H,4-5H2,1-3H3
InChIKeySODKKPLFRMEUNX-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.61
Rot. Bonds6

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

3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate (PubChem CID 4012813) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate.

Molecular Properties

Compound Name3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate
PubChem CID4012813
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate
SMILESCCc1ccc[n+](C2=C(c3c(CC)nn(-c4ccccc4)c3[O-])C(=O)N(c3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C29H26N4O3/c1-4-20-10-9-17-31(18-20)26-25(27(34)32(29(26)36)21-15-13-19(3)14-16-21)24-23(5-2)30-33(28(24)35)22-11-7-6-8-12-22/h6-18H,4-5H2,1-3H3
InChIKeySODKKPLFRMEUNX-UHFFFAOYSA-N
XLogP3.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 5239437
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
4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3952144
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
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
4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 3552904
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
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)-3-ethyl-4-[1-(4-methoxyphenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate
CID 4018121
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-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate
CID 3945295
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate?
The IUPAC name of 3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate (CID 4012813) is 3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate.
What is the SMILES notation for 3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate?
The canonical SMILES for 3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate is CCc1ccc[n+](C2=C(c3c(CC)nn(-c4ccccc4)c3[O-])C(=O)N(c3ccc(C)cc3)C2=O)c1.
What is the InChIKey of 3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate?
The InChIKey is SODKKPLFRMEUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-4-20-10-9-17-31(18-20)26-25(27(34)32(29(26)36)21-15-13-19(3)14-16-21)24-23(5-2)30-33(28(24)35)22-11-7-6-8-12-22/h6-18H,4-5H2,1-3H3.
What are the key properties of 3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate?
3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate has a molecular weight of 478.55 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate is sourced from PubChem (CID 4012813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).