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

C29H26N4O3 — CID 3533990

IUPAC4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
SMILESCCc1nn(-c2ccccc2)c([O-])c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C29H26N4O3/c1-5-23-24(28(35)33(30-23)21-11-7-6-8-12-21)25-26(31-16-19(3)14-20(4)17-31)29(36)32(27(25)34)22-13-9-10-18(2)15-22/h6-17H,5H2,1-4H3
InChIKeyNCFHQMDEJDCRAQ-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.66
Rot. Bonds5

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

4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate (PubChem CID 3533990) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate.

Molecular Properties

Compound Name4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
PubChem CID3533990
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
SMILESCCc1nn(-c2ccccc2)c([O-])c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C29H26N4O3/c1-5-23-24(28(35)33(30-23)21-11-7-6-8-12-21)25-26(31-16-19(3)14-20(4)17-31)29(36)32(27(25)34)22-13-9-10-18(2)15-22/h6-17H,5H2,1-4H3
InChIKeyNCFHQMDEJDCRAQ-UHFFFAOYSA-N
XLogP3.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.66
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-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate?
The IUPAC name of 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) is 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate.
What is the SMILES notation for 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate?
The canonical SMILES for 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate is CCc1nn(-c2ccccc2)c([O-])c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(c2cccc(C)c2)C1=O.
What is the InChIKey of 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate?
The InChIKey is NCFHQMDEJDCRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-5-23-24(28(35)33(30-23)21-11-7-6-8-12-21)25-26(31-16-19(3)14-20(4)17-31)29(36)32(27(25)34)22-13-9-10-18(2)15-22/h6-17H,5H2,1-4H3.
What are the key properties of 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate?
4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate has a molecular weight of 478.55 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate is sourced from PubChem (CID 3533990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).