ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate

C12H12N4O3 — CID 975176

IUPACethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)Nc1ccncc1
InChIInChI=1S/C12H12N4O3/c1-2-19-12(18)10-9(14-7-15-10)11(17)16-8-3-5-13-6-4-8/h3-7H,2H2,1H3,(H,14,15)(H,13,16,17)
InChIKeyLWPBFRIHRVOUNK-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.23
Rot. Bonds4

About ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate

ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate (PubChem CID 975176) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate
PubChem CID975176
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Nameethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)Nc1ccncc1
InChIInChI=1S/C12H12N4O3/c1-2-19-12(18)10-9(14-7-15-10)11(17)16-8-3-5-13-6-4-8/h3-7H,2H2,1H3,(H,14,15)(H,13,16,17)
InChIKeyLWPBFRIHRVOUNK-UHFFFAOYSA-N
XLogP1.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate (CID 975176) is ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]cnc1C(=O)Nc1ccncc1.
What is the InChIKey of ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate?
The InChIKey is LWPBFRIHRVOUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-2-19-12(18)10-9(14-7-15-10)11(17)16-8-3-5-13-6-4-8/h3-7H,2H2,1H3,(H,14,15)(H,13,16,17).
What are the key properties of ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate?
ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 975176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).