[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate

C18H17FN4O3 — CID 2418761

IUPAC[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate
SMILESCc1cc(C(=O)COC(=O)Cn2cncn2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O3/c1-12-7-16(13(2)23(12)15-5-3-14(19)4-6-15)17(24)9-26-18(25)8-22-11-20-10-21-22/h3-7,10-11H,8-9H2,1-2H3
InChIKeyGAJVQOYDNRTQFX-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.25
Rot. Bonds6

About [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate

[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate (PubChem CID 2418761) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate
PubChem CID2418761
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate
SMILESCc1cc(C(=O)COC(=O)Cn2cncn2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O3/c1-12-7-16(13(2)23(12)15-5-3-14(19)4-6-15)17(24)9-26-18(25)8-22-11-20-10-21-22/h3-7,10-11H,8-9H2,1-2H3
InChIKeyGAJVQOYDNRTQFX-UHFFFAOYSA-N
XLogP2.25
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate?
The IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate (CID 2418761) is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate?
The canonical SMILES for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate is Cc1cc(C(=O)COC(=O)Cn2cncn2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate?
The InChIKey is GAJVQOYDNRTQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-12-7-16(13(2)23(12)15-5-3-14(19)4-6-15)17(24)9-26-18(25)8-22-11-20-10-21-22/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate?
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate has a molecular weight of 356.36 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 2418761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).