[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate

C20H19N3O3 — CID 24980297

IUPAC[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
SMILESCc1cc(C(=O)C(C)OC(=O)c2cnccn2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-13-11-17(14(2)23(13)16-7-5-4-6-8-16)19(24)15(3)26-20(25)18-12-21-9-10-22-18/h4-12,15H,1-3H3
InChIKeyMJIMUQFWSHVEFC-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.31
Rot. Bonds5

About [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate

[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate (PubChem CID 24980297) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
PubChem CID24980297
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
SMILESCc1cc(C(=O)C(C)OC(=O)c2cnccn2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-13-11-17(14(2)23(13)16-7-5-4-6-8-16)19(24)15(3)26-20(25)18-12-21-9-10-22-18/h4-12,15H,1-3H3
InChIKeyMJIMUQFWSHVEFC-UHFFFAOYSA-N
XLogP3.31
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.31
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

[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7890706
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7866458
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 46790121
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890265
[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626216
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7261666
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7261664
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 7261397
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 25376777
[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 42900672
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702469
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7259436

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate?
The IUPAC name of [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate (CID 24980297) is [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate.
What is the SMILES notation for [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate?
The canonical SMILES for [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate is Cc1cc(C(=O)C(C)OC(=O)c2cnccn2)c(C)n1-c1ccccc1.
What is the InChIKey of [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate?
The InChIKey is MJIMUQFWSHVEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-11-17(14(2)23(13)16-7-5-4-6-8-16)19(24)15(3)26-20(25)18-12-21-9-10-22-18/h4-12,15H,1-3H3.
What are the key properties of [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate?
[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate is sourced from PubChem (CID 24980297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).