4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate

C26H27FN4O3 — CID 3272318

IUPAC4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
SMILESCCCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(CCC)C1=O
InChIInChI=1S/C26H27FN4O3/c1-5-7-20-21(25(33)31(28-20)19-10-8-18(27)9-11-19)22-23(26(34)30(13-6-2)24(22)32)29-14-12-16(3)17(4)15-29/h8-12,14-15H,5-7,13H2,1-4H3
InChIKeyTUHYDIQNEXRIIL-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.09
Rot. Bonds7

About 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate

4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate (PubChem CID 3272318) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate.

Molecular Properties

Compound Name4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
PubChem CID3272318
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
SMILESCCCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(CCC)C1=O
InChIInChI=1S/C26H27FN4O3/c1-5-7-20-21(25(33)31(28-20)19-10-8-18(27)9-11-19)22-23(26(34)30(13-6-2)24(22)32)29-14-12-16(3)17(4)15-29/h8-12,14-15H,5-7,13H2,1-4H3
InChIKeyTUHYDIQNEXRIIL-UHFFFAOYSA-N
XLogP3.09
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.09
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

5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-N-methyl-N-pentylpyrazole-3-carboxamide
CID 70858732
N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide
CID 123944671
4-[1-[(4-Fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
CID 3258480
4-[1-(4-Fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
CID 3286637
4-[4-(3,4-Dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate
CID 3286639
1-(2,4-Dimethylphenyl)-4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate
CID 3291216
4-[1-(4-Fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
CID 3307086
3-Ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate
CID 3309012
4-[1-Benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate
CID 3322010
1-(3,4-Dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
CID 3333470
1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methyl-1-pyridiniumyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-3-methyl-1H-pyrazol-5-olate
CID 3352517
4-[4-(3,4-Dimethylpyridin-1-ium-1-yl)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3353664

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate?
The IUPAC name of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate (CID 3272318) is 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate.
What is the SMILES notation for 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate?
The canonical SMILES for 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate is CCCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(CCC)C1=O.
What is the InChIKey of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate?
The InChIKey is TUHYDIQNEXRIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-5-7-20-21(25(33)31(28-20)19-10-8-18(27)9-11-19)22-23(26(34)30(13-6-2)24(22)32)29-14-12-16(3)17(4)15-29/h8-12,14-15H,5-7,13H2,1-4H3.
What are the key properties of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate?
4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate has a molecular weight of 462.53 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate is sourced from PubChem (CID 3272318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).