ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate

C11H13N3O2 — CID 79324733

IUPACethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1-c1cncn1C
InChIInChI=1S/C11H13N3O2/c1-3-16-11(15)10-8(4-5-13-10)9-6-12-7-14(9)2/h4-7,13H,3H2,1-2H3
InChIKeyRAYXWRNZGAJKFW-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.59
Rot. Bonds3

About ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate

ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate (PubChem CID 79324733) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate
PubChem CID79324733
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nameethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1-c1cncn1C
InChIInChI=1S/C11H13N3O2/c1-3-16-11(15)10-8(4-5-13-10)9-6-12-7-14(9)2/h4-7,13H,3H2,1-2H3
InChIKeyRAYXWRNZGAJKFW-UHFFFAOYSA-N
XLogP1.59
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-phenyl-1H-pyrrole-2-carboxylate
CID 11790592
ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 103512045
ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate
CID 79324734
ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 82903966
ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 79324807
ethyl 3-nitroso-1H-pyrrole-2-carboxylate
CID 148773975
ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
CID 103115844
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103115903
ethane;ethyl 3-aminoimidazole-4-carboxylate
CID 145329621
ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate
CID 58861280
ethyl 3-(carbamoylamino)-1H-pyrrole-2-carboxylate
CID 55266586

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate (CID 79324733) is ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1-c1cncn1C.
What is the InChIKey of ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is RAYXWRNZGAJKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-3-16-11(15)10-8(4-5-13-10)9-6-12-7-14(9)2/h4-7,13H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate?
ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79324733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).