4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate

C29H25FN4O3 — CID 3359660

IUPAC4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
SMILESCCCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2cccc(CC)c2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C29H25FN4O3/c1-3-9-23-24(28(36)34(31-23)22-15-13-20(30)14-16-22)25-26(32-17-8-10-19(4-2)18-32)29(37)33(27(25)35)21-11-6-5-7-12-21/h5-8,10-18H,3-4,9H2,1-2H3
InChIKeyPBNYWVHSQHXDCW-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.83
Rot. Bonds7

About 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate

4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate (PubChem CID 3359660) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate.

Molecular Properties

Compound Name4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
PubChem CID3359660
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC Name4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
SMILESCCCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2cccc(CC)c2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C29H25FN4O3/c1-3-9-23-24(28(36)34(31-23)22-15-13-20(30)14-16-22)25-26(32-17-8-10-19(4-2)18-32)29(37)33(27(25)35)21-11-6-5-7-12-21/h5-8,10-18H,3-4,9H2,1-2H3
InChIKeyPBNYWVHSQHXDCW-UHFFFAOYSA-N
XLogP3.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.83
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-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate?
The IUPAC name of 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate (CID 3359660) is 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate.
What is the SMILES notation for 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate?
The canonical SMILES for 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate is CCCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2cccc(CC)c2)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate?
The InChIKey is PBNYWVHSQHXDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-3-9-23-24(28(36)34(31-23)22-15-13-20(30)14-16-22)25-26(32-17-8-10-19(4-2)18-32)29(37)33(27(25)35)21-11-6-5-7-12-21/h5-8,10-18H,3-4,9H2,1-2H3.
What are the key properties of 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate?
4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate has a molecular weight of 496.54 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate is sourced from PubChem (CID 3359660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).