methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate

C13H12F3N3O2 — CID 103545375

IUPACmethyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H12F3N3O2/c1-3-9-18-11(13(20)21-2)12(17)19(9)6-4-7(14)10(16)8(15)5-6/h4-5H,3,17H2,1-2H3
InChIKeyNLQPZQUUTPBEQY-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.22
Rot. Bonds3

About methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate

methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate (PubChem CID 103545375) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate
PubChem CID103545375
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Namemethyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H12F3N3O2/c1-3-9-18-11(13(20)21-2)12(17)19(9)6-4-7(14)10(16)8(15)5-6/h4-5H,3,17H2,1-2H3
InChIKeyNLQPZQUUTPBEQY-UHFFFAOYSA-N
XLogP2.22
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-1-(3,5-difluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103544272
methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103545657
methyl 5-amino-1-(3-ethoxyphenyl)-2-ethylimidazole-4-carboxylate
CID 103545034
methyl 5-amino-1-(5-bromo-2,4-difluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103546310
methyl 5-amino-2-ethyl-1-(1-ethylpyrazol-4-yl)imidazole-4-carboxylate
CID 103544795
methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103546244
methyl 5-amino-1-(4-bromo-2,6-dimethylphenyl)-2-ethylimidazole-4-carboxylate
CID 103545667
methyl 5-amino-1-(2,4-dichlorophenyl)-2-ethylimidazole-4-carboxylate
CID 103544472
methyl 5-amino-1-(2,6-dimethyl-3-pyridinyl)-2-ethylimidazole-4-carboxylate
CID 103545777
methyl 5-amino-2-ethyl-1-(6-methyl-2-pyridinyl)imidazole-4-carboxylate
CID 103544227
methyl 5-amino-2-ethyl-1-(4-methoxy-2-methylphenyl)imidazole-4-carboxylate
CID 103545394
methyl 5-amino-1-(2-bromo-4-methylphenyl)-2-ethylimidazole-4-carboxylate
CID 103544566

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate (CID 103545375) is methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate is CCc1nc(C(=O)OC)c(N)n1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate?
The InChIKey is NLQPZQUUTPBEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-3-9-18-11(13(20)21-2)12(17)19(9)6-4-7(14)10(16)8(15)5-6/h4-5H,3,17H2,1-2H3.
What are the key properties of methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate?
methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 103545375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).