3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione

C29H26FN4O3+ — CID 4239176

IUPAC3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3c(C(C)C)[nH]n(-c4ccc(F)cc4)c3=O)=C([n+]3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C29H25FN4O3/c1-17(2)25-23(28(36)34(31-25)22-11-7-20(30)8-12-22)24-26(32-15-13-19(4)14-16-32)29(37)33(27(24)35)21-9-5-18(3)6-10-21/h5-17H,1-4H3/p+1
InChIKeyTYIHXJSEVGOTDW-UHFFFAOYSA-O
MW497.55 g/mol
LogP4.27
Rot. Bonds5

About 3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione

3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione (PubChem CID 4239176) has the molecular formula C29H26FN4O3+ and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
PubChem CID4239176
Molecular FormulaC29H26FN4O3+
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3c(C(C)C)[nH]n(-c4ccc(F)cc4)c3=O)=C([n+]3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C29H25FN4O3/c1-17(2)25-23(28(36)34(31-25)22-11-7-20(30)8-12-22)24-26(32-15-13-19(4)14-16-32)29(37)33(27(24)35)21-9-5-18(3)6-10-21/h5-17H,1-4H3/p+1
InChIKeyTYIHXJSEVGOTDW-UHFFFAOYSA-O
XLogP4.27
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione (CID 4239176) is 3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is Cc1ccc(N2C(=O)C(c3c(C(C)C)[nH]n(-c4ccc(F)cc4)c3=O)=C([n+]3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The InChIKey is TYIHXJSEVGOTDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25FN4O3/c1-17(2)25-23(28(36)34(31-25)22-11-7-20(30)8-12-22)24-26(32-15-13-19(4)14-16-32)29(37)33(27(24)35)21-9-5-18(3)6-10-21/h5-17H,1-4H3/p+1.
What are the key properties of 3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione has a molecular weight of 497.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 4239176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).