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

C29H25FN4O3 — CID 4029928

IUPAC4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
SMILESCc1ccc[n+](C2=C(c3c(C(C)C)nn(-c4ccccc4)c3[O-])C(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C29H25FN4O3/c1-18(2)25-23(28(36)34(31-25)22-9-5-4-6-10-22)24-26(32-15-7-8-19(3)16-32)29(37)33(27(24)35)17-20-11-13-21(30)14-12-20/h4-16,18H,17H2,1-3H3
InChIKeyGLVWVYAPVBLUKK-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.74
Rot. Bonds6

About 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

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 (PubChem CID 4029928) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
PubChem CID4029928
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC Name4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
SMILESCc1ccc[n+](C2=C(c3c(C(C)C)nn(-c4ccccc4)c3[O-])C(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C29H25FN4O3/c1-18(2)25-23(28(36)34(31-25)22-9-5-4-6-10-22)24-26(32-15-7-8-19(3)16-32)29(37)33(27(24)35)17-20-11-13-21(30)14-12-20/h4-16,18H,17H2,1-3H3
InChIKeyGLVWVYAPVBLUKK-UHFFFAOYSA-N
XLogP3.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.74
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc[n+](C2=C(c3c(C(C)C)nn(-c4ccccc4)c3[O-])C(=O)N(Cc3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 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?
The InChIKey is GLVWVYAPVBLUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-18(2)25-23(28(36)34(31-25)22-9-5-4-6-10-22)24-26(32-15-7-8-19(3)16-32)29(37)33(27(24)35)17-20-11-13-21(30)14-12-20/h4-16,18H,17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 496.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4029928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).