ethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate

C14H19N3O2 — CID 19106928

IUPACethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate
SMILESCCCCc1nc(-n2cccc2)c(C(=O)OCC)[nH]1
InChIInChI=1S/C14H19N3O2/c1-3-5-8-11-15-12(14(18)19-4-2)13(16-11)17-9-6-7-10-17/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyOMEOWYNNEUJVCY-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.72
Rot. Bonds6

About ethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate

ethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate (PubChem CID 19106928) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate
PubChem CID19106928
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Nameethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate
SMILESCCCCc1nc(-n2cccc2)c(C(=O)OCC)[nH]1
InChIInChI=1S/C14H19N3O2/c1-3-5-8-11-15-12(14(18)19-4-2)13(16-11)17-9-6-7-10-17/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyOMEOWYNNEUJVCY-UHFFFAOYSA-N
XLogP2.72
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate (CID 19106928) is ethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate is CCCCc1nc(-n2cccc2)c(C(=O)OCC)[nH]1.
What is the InChIKey of ethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate?
The InChIKey is OMEOWYNNEUJVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-5-8-11-15-12(14(18)19-4-2)13(16-11)17-9-6-7-10-17/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate?
ethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 19106928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).