ethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate

C13H12ClN3O3 — CID 781360

IUPACethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O3/c1-2-20-13(19)11-10(15-7-16-11)12(18)17-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyMHRUFTWIHQJUFN-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.49
Rot. Bonds4

About ethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate

ethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 781360) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID781360
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Nameethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O3/c1-2-20-13(19)11-10(15-7-16-11)12(18)17-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyMHRUFTWIHQJUFN-UHFFFAOYSA-N
XLogP2.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(phenylcarbamoyl)-1H-imidazole-4-carboxylate
CID 564878
ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 597462
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 959599
5-Phenylcarbamoyl-3H-imidazole-4-carboxylic acid
CID 564859
5-(4-Amino-phenylcarbamoyl)-3H-imidazole-4-carboxylic acid
CID 3132734
(2S)-2-[[[4-[(4-chloroanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]hexanoic acid tert-butyl ester
CID 16746627
N~4~-(4-chlorophenyl)-N~5~-methyl-1H-imidazole-4,5-dicarboxamide
CID 965336
5-(6-Amino-pyridin-2-ylcarbamoyl)-3H-imidazole-4-carboxylic acid, ethyl ester
CID 2362837
ethyl 4-{[(2-methylphenyl)amino]carbonyl}-1H-imidazole-5-carboxylate
CID 572364
ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate
CID 975176
Ilp-IV-28
CID 16746611

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate (CID 781360) is ethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is MHRUFTWIHQJUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-2-20-13(19)11-10(15-7-16-11)12(18)17-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,15,16)(H,17,18).
What are the key properties of ethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
ethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 293.71 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 781360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).