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

C13H17N3O2 — CID 14962883

IUPACethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate
SMILESCCCc1nc(-n2cccc2)c(C(=O)OCC)[nH]1
InChIInChI=1S/C13H17N3O2/c1-3-7-10-14-11(13(17)18-4-2)12(15-10)16-8-5-6-9-16/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyUTEOLJBJRUNYJI-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.33
Rot. Bonds5

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

ethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate (PubChem CID 14962883) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is ethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate
PubChem CID14962883
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate
SMILESCCCc1nc(-n2cccc2)c(C(=O)OCC)[nH]1
InChIInChI=1S/C13H17N3O2/c1-3-7-10-14-11(13(17)18-4-2)12(15-10)16-8-5-6-9-16/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyUTEOLJBJRUNYJI-UHFFFAOYSA-N
XLogP2.33
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate (CID 14962883) is ethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate is CCCc1nc(-n2cccc2)c(C(=O)OCC)[nH]1.
What is the InChIKey of ethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate?
The InChIKey is UTEOLJBJRUNYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-7-10-14-11(13(17)18-4-2)12(15-10)16-8-5-6-9-16/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate?
ethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate has a molecular weight of 247.30 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 14962883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).