ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate

C12H10Cl2FN3O2 — CID 107577886

IUPACethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(-c2cc(Cl)c(F)c(Cl)c2)c1N
InChIInChI=1S/C12H10Cl2FN3O2/c1-2-20-12(19)10-11(16)18(5-17-10)6-3-7(13)9(15)8(14)4-6/h3-5H,2,16H2,1H3
InChIKeyBLAPYRAGTORWPH-UHFFFAOYSA-N
MW318.14 g/mol
LogP3.08
Rot. Bonds3

About ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate

ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate (PubChem CID 107577886) has the molecular formula C12H10Cl2FN3O2 and a molecular weight of 318.14 g/mol. Its IUPAC name is ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate
PubChem CID107577886
Molecular FormulaC12H10Cl2FN3O2
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Nameethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(-c2cc(Cl)c(F)c(Cl)c2)c1N
InChIInChI=1S/C12H10Cl2FN3O2/c1-2-20-12(19)10-11(16)18(5-17-10)6-3-7(13)9(15)8(14)4-6/h3-5H,2,16H2,1H3
InChIKeyBLAPYRAGTORWPH-UHFFFAOYSA-N
XLogP3.08
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-amino-1-(2-chloro-5-fluorophenyl)imidazole-4-carboxylate
CID 107531101
ethyl 5-amino-1-(5-methyl-3-pyridinyl)imidazole-4-carboxylate
CID 107586542
ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate
CID 82858936
ethyl 5-amino-1-(3-chloro-2-pyridinyl)imidazole-4-carboxylate
CID 103094737
ethyl 5-amino-1-pyridin-3-ylimidazole-4-carboxylate
CID 42647388
ethyl 5-amino-1-(thiadiazol-5-yl)imidazole-4-carboxylate
CID 107649030
ethyl 5-amino-1-(5-ethyl-1,3,4-thiadiazol-2-yl)imidazole-4-carboxylate
CID 107645910
methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate
CID 103544659
methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate
CID 103544569
ethyl 5-amino-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 53418332
ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate
CID 69038701
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate (CID 107577886) is ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate is CCOC(=O)c1ncn(-c2cc(Cl)c(F)c(Cl)c2)c1N.
What is the InChIKey of ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate?
The InChIKey is BLAPYRAGTORWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FN3O2/c1-2-20-12(19)10-11(16)18(5-17-10)6-3-7(13)9(15)8(14)4-6/h3-5H,2,16H2,1H3.
What are the key properties of ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate?
ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate has a molecular weight of 318.14 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 107577886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).