4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate

C27H22N4O3 — CID 3552904

IUPAC4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
SMILESCCc1cc[n+](C2=C(c3c(C)nn(-c4ccccc4)c3[O-])C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H22N4O3/c1-3-19-14-16-29(17-15-19)24-23(25(32)30(27(24)34)20-10-6-4-7-11-20)22-18(2)28-31(26(22)33)21-12-8-5-9-13-21/h4-17H,3H2,1-2H3
InChIKeyKFLXKZZGFFVPAL-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.05
Rot. Bonds5

About 4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate

4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate (PubChem CID 3552904) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate.

Molecular Properties

Compound Name4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
PubChem CID3552904
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
SMILESCCc1cc[n+](C2=C(c3c(C)nn(-c4ccccc4)c3[O-])C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H22N4O3/c1-3-19-14-16-29(17-15-19)24-23(25(32)30(27(24)34)20-10-6-4-7-11-20)22-18(2)28-31(26(22)33)21-12-8-5-9-13-21/h4-17H,3H2,1-2H3
InChIKeyKFLXKZZGFFVPAL-UHFFFAOYSA-N
XLogP3.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.05
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
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
4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate
CID 4238429
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-fluorophenyl)-3-methylpyrazol-5-olate
CID 4005126
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)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate
CID 3341826
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-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
CID 5235052
4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
CID 4007893
1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 4239175

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate?
The IUPAC name of 4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate (CID 3552904) is 4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate.
What is the SMILES notation for 4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate?
The canonical SMILES for 4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate is CCc1cc[n+](C2=C(c3c(C)nn(-c4ccccc4)c3[O-])C(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate?
The InChIKey is KFLXKZZGFFVPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-3-19-14-16-29(17-15-19)24-23(25(32)30(27(24)34)20-10-6-4-7-11-20)22-18(2)28-31(26(22)33)21-12-8-5-9-13-21/h4-17H,3H2,1-2H3.
What are the key properties of 4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate?
4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate has a molecular weight of 450.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate is sourced from PubChem (CID 3552904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).