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

C29H25FN4O3 — CID 3291216

IUPAC1-(2,4-dimethylphenyl)-4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate
SMILESCc1ccc(-n2nc(C)c(C3=C([n+]4cc(C)cc(C)c4)C(=O)N(c4ccccc4F)C3=O)c2[O-])c(C)c1
InChIInChI=1S/C29H25FN4O3/c1-16-10-11-22(19(4)13-16)34-28(36)24(20(5)31-34)25-26(32-14-17(2)12-18(3)15-32)29(37)33(27(25)35)23-9-7-6-8-21(23)30/h6-15H,1-5H3
InChIKeyPLIDKKDTYQEKJS-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.86
Rot. Bonds4

About 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

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 (PubChem CID 3291216) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate
PubChem CID3291216
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC Name1-(2,4-dimethylphenyl)-4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate
SMILESCc1ccc(-n2nc(C)c(C3=C([n+]4cc(C)cc(C)c4)C(=O)N(c4ccccc4F)C3=O)c2[O-])c(C)c1
InChIInChI=1S/C29H25FN4O3/c1-16-10-11-22(19(4)13-16)34-28(36)24(20(5)31-34)25-26(32-14-17(2)12-18(3)15-32)29(37)33(27(25)35)23-9-7-6-8-21(23)30/h6-15H,1-5H3
InChIKeyPLIDKKDTYQEKJS-UHFFFAOYSA-N
XLogP3.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2nc(C)c(C3=C([n+]4cc(C)cc(C)c4)C(=O)N(c4ccccc4F)C3=O)c2[O-])c(C)c1.
What is the InChIKey of 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?
The InChIKey is PLIDKKDTYQEKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-16-10-11-22(19(4)13-16)34-28(36)24(20(5)31-34)25-26(32-14-17(2)12-18(3)15-32)29(37)33(27(25)35)23-9-7-6-8-21(23)30/h6-15H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 496.54 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3291216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).