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

C28H25N4O3+ — CID 3881812

IUPAC3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-phenylpyrrole-2,5-dione
SMILESCCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C28H24N4O3/c1-4-22-23(27(34)32(29-22)21-13-9-6-10-14-21)24-25(30-16-18(2)15-19(3)17-30)28(35)31(26(24)33)20-11-7-5-8-12-20/h5-17H,4H2,1-3H3/p+1
InChIKeyZWXAASXLSFMAER-UHFFFAOYSA-O
MW465.53 g/mol
LogP3.57
Rot. Bonds5

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

3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-phenylpyrrole-2,5-dione (PubChem CID 3881812) has the molecular formula C28H25N4O3+ and a molecular weight of 465.53 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-phenylpyrrole-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-phenylpyrrole-2,5-dione
PubChem CID3881812
Molecular FormulaC28H25N4O3+
Molecular Weight465.53 g/mol
Exact Mass465.19
IUPAC Name3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-phenylpyrrole-2,5-dione
SMILESCCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C28H24N4O3/c1-4-22-23(27(34)32(29-22)21-13-9-6-10-14-21)24-25(30-16-18(2)15-19(3)17-30)28(35)31(26(24)33)20-11-7-5-8-12-20/h5-17H,4H2,1-3H3/p+1
InChIKeyZWXAASXLSFMAER-UHFFFAOYSA-O
XLogP3.57
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.57
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-phenylpyrrole-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-phenylpyrrole-2,5-dione (CID 3881812) is 3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-phenylpyrrole-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-phenylpyrrole-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-phenylpyrrole-2,5-dione is CCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(c2ccccc2)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-phenylpyrrole-2,5-dione?
The InChIKey is ZWXAASXLSFMAER-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24N4O3/c1-4-22-23(27(34)32(29-22)21-13-9-6-10-14-21)24-25(30-16-18(2)15-19(3)17-30)28(35)31(26(24)33)20-11-7-5-8-12-20/h5-17H,4H2,1-3H3/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-phenylpyrrole-2,5-dione?
3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-phenylpyrrole-2,5-dione has a molecular weight of 465.53 g/mol, XLogP of 3.57, 5 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-phenylpyrrole-2,5-dione is sourced from PubChem (CID 3881812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).