3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione

C25H27N4O3+ — CID 4310937

IUPAC3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2c(CC)[nH]n(-c3ccccc3)c2=O)=C([n+]2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C25H26N4O3/c1-5-12-28-23(30)21(22(25(28)32)27-14-16(3)13-17(4)15-27)20-19(6-2)26-29(24(20)31)18-10-8-7-9-11-18/h7-11,13-15H,5-6,12H2,1-4H3/p+1
InChIKeyQYHJOQAEYFXKIS-UHFFFAOYSA-O
MW431.52 g/mol
LogP2.78
Rot. Bonds6

About 3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione

3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione (PubChem CID 4310937) has the molecular formula C25H27N4O3+ and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione
PubChem CID4310937
Molecular FormulaC25H27N4O3+
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2c(CC)[nH]n(-c3ccccc3)c2=O)=C([n+]2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C25H26N4O3/c1-5-12-28-23(30)21(22(25(28)32)27-14-16(3)13-17(4)15-27)20-19(6-2)26-29(24(20)31)18-10-8-7-9-11-18/h7-11,13-15H,5-6,12H2,1-4H3/p+1
InChIKeyQYHJOQAEYFXKIS-UHFFFAOYSA-O
XLogP2.78
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.78
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-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione (CID 4310937) is 3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(c2c(CC)[nH]n(-c3ccccc3)c2=O)=C([n+]2cc(C)cc(C)c2)C1=O.
What is the InChIKey of 3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione?
The InChIKey is QYHJOQAEYFXKIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N4O3/c1-5-12-28-23(30)21(22(25(28)32)27-14-16(3)13-17(4)15-27)20-19(6-2)26-29(24(20)31)18-10-8-7-9-11-18/h7-11,13-15H,5-6,12H2,1-4H3/p+1.
What are the key properties of 3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione?
3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione has a molecular weight of 431.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 4310937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).