[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

C23H20FN3O4 — CID 55646668

IUPAC[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Cn3cccn3)o2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C23H20FN3O4/c1-15-11-20(16(2)27(15)18-6-3-5-17(24)12-18)21(28)14-30-23(29)22-8-7-19(31-22)13-26-10-4-9-25-26/h3-12H,13-14H2,1-2H3
InChIKeyJWOFGAOOFDXHBH-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.11
Rot. Bonds7

About [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (PubChem CID 55646668) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
PubChem CID55646668
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Cn3cccn3)o2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C23H20FN3O4/c1-15-11-20(16(2)27(15)18-6-3-5-17(24)12-18)21(28)14-30-23(29)22-8-7-19(31-22)13-26-10-4-9-25-26/h3-12H,13-14H2,1-2H3
InChIKeyJWOFGAOOFDXHBH-UHFFFAOYSA-N
XLogP4.11
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646462
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646455
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40623326
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7259436
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654382
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 2511242
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 40567889
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7175180
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18204185
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 3901142
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 3888676

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (CID 55646668) is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.
What is the SMILES notation for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The canonical SMILES for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc(Cn3cccn3)o2)c(C)n1-c1cccc(F)c1.
What is the InChIKey of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The InChIKey is JWOFGAOOFDXHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-15-11-20(16(2)27(15)18-6-3-5-17(24)12-18)21(28)14-30-23(29)22-8-7-19(31-22)13-26-10-4-9-25-26/h3-12H,13-14H2,1-2H3.
What are the key properties of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate has a molecular weight of 421.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55646668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).