[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate

C19H16FN3O3 — CID 7259436

IUPAC[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cnccn2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C19H16FN3O3/c1-12-8-16(13(2)23(12)15-5-3-4-14(20)9-15)18(24)11-26-19(25)17-10-21-6-7-22-17/h3-10H,11H2,1-2H3
InChIKeyLKGGHUQQLMUDPV-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.06
Rot. Bonds5

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

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 7259436) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID7259436
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cnccn2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C19H16FN3O3/c1-12-8-16(13(2)23(12)15-5-3-4-14(20)9-15)18(24)11-26-19(25)17-10-21-6-7-22-17/h3-10H,11H2,1-2H3
InChIKeyLKGGHUQQLMUDPV-UHFFFAOYSA-N
XLogP3.06
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 2641329
[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] 4-acetamidobenzoate
CID 7654382
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 2511242
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3617765
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7175180
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776710
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646668
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18204185
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 3630921
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 2624548

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate (CID 7259436) is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate is Cc1cc(C(=O)COC(=O)c2cnccn2)c(C)n1-c1cccc(F)c1.
What is the InChIKey of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is LKGGHUQQLMUDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-12-8-16(13(2)23(12)15-5-3-4-14(20)9-15)18(24)11-26-19(25)17-10-21-6-7-22-17/h3-10H,11H2,1-2H3.
What are the key properties of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 353.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 7259436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).