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

C27H22N4O3 — CID 5239437

IUPAC4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
SMILESCCc1ccc[n+](C2=C(c3c(C)nn(-c4ccccc4)c3[O-])C(=O)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H22N4O3/c1-3-19-11-10-16-29(17-19)24-23(25(32)30(27(24)34)20-12-6-4-7-13-20)22-18(2)28-31(26(22)33)21-14-8-5-9-15-21/h4-17H,3H2,1-2H3
InChIKeyKRIFJPUEXKGWKU-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.05
Rot. Bonds5

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

4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate (PubChem CID 5239437) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate.

Molecular Properties

Compound Name4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
PubChem CID5239437
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
SMILESCCc1ccc[n+](C2=C(c3c(C)nn(-c4ccccc4)c3[O-])C(=O)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H22N4O3/c1-3-19-11-10-16-29(17-19)24-23(25(32)30(27(24)34)20-12-6-4-7-13-20)22-18(2)28-31(26(22)33)21-14-8-5-9-15-21/h4-17H,3H2,1-2H3
InChIKeyKRIFJPUEXKGWKU-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate?
The IUPAC name of 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate (CID 5239437) is 4-[4-(3-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-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate?
The canonical SMILES for 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate is CCc1ccc[n+](C2=C(c3c(C)nn(-c4ccccc4)c3[O-])C(=O)N(c3ccccc3)C2=O)c1.
What is the InChIKey of 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate?
The InChIKey is KRIFJPUEXKGWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-3-19-11-10-16-29(17-19)24-23(25(32)30(27(24)34)20-12-6-4-7-13-20)22-18(2)28-31(26(22)33)21-14-8-5-9-15-21/h4-17H,3H2,1-2H3.
What are the key properties of 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate?
4-[4-(3-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-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate is sourced from PubChem (CID 5239437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).