4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate

C30H28N4O3 — CID 5038697

IUPAC4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
SMILESCc1cccc(N2C(=O)C(c3c(C(C)C)nn(-c4ccccc4)c3[O-])=C([n+]3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C30H28N4O3/c1-18(2)26-24(29(36)34(31-26)22-11-7-6-8-12-22)25-27(32-15-14-20(4)21(5)17-32)30(37)33(28(25)35)23-13-9-10-19(3)16-23/h6-18H,1-5H3
InChIKeyYLGJHOWAXDTHBV-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.22
Rot. Bonds5

About 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate

4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate (PubChem CID 5038697) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate.

Molecular Properties

Compound Name4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
PubChem CID5038697
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Name4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
SMILESCc1cccc(N2C(=O)C(c3c(C(C)C)nn(-c4ccccc4)c3[O-])=C([n+]3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C30H28N4O3/c1-18(2)26-24(29(36)34(31-26)22-11-7-6-8-12-22)25-27(32-15-14-20(4)21(5)17-32)30(37)33(28(25)35)23-13-9-10-19(3)16-23/h6-18H,1-5H3
InChIKeyYLGJHOWAXDTHBV-UHFFFAOYSA-N
XLogP4.22
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.22
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

4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
CID 3892739
1-(4-fluorophenyl)-4-[1-(3-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 3927051
4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
CID 3400402
1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 3920725
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
1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 4239175
4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
CID 4029928
4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
CID 3472283
4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 75193319
1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 3982618
1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate
CID 3315149
4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 5239437

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate?
The IUPAC name of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate (CID 5038697) is 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate.
What is the SMILES notation for 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate?
The canonical SMILES for 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate is Cc1cccc(N2C(=O)C(c3c(C(C)C)nn(-c4ccccc4)c3[O-])=C([n+]3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate?
The InChIKey is YLGJHOWAXDTHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-18(2)26-24(29(36)34(31-26)22-11-7-6-8-12-22)25-27(32-15-14-20(4)21(5)17-32)30(37)33(28(25)35)23-13-9-10-19(3)16-23/h6-18H,1-5H3.
What are the key properties of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate?
4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate has a molecular weight of 492.58 g/mol, XLogP of 4.22, 5 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)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate is sourced from PubChem (CID 5038697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).