methyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate

C9H10F3N3O2 — CID 114158767

IUPACmethyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(C2(C(F)(F)F)CC2)c1N
InChIInChI=1S/C9H10F3N3O2/c1-17-7(16)5-6(13)15(4-14-5)8(2-3-8)9(10,11)12/h4H,2-3,13H2,1H3
InChIKeyUETKOZXKYMCBBV-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.30
Rot. Bonds2

About methyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate

methyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate (PubChem CID 114158767) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is methyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate
PubChem CID114158767
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Namemethyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(C2(C(F)(F)F)CC2)c1N
InChIInChI=1S/C9H10F3N3O2/c1-17-7(16)5-6(13)15(4-14-5)8(2-3-8)9(10,11)12/h4H,2-3,13H2,1H3
InChIKeyUETKOZXKYMCBBV-UHFFFAOYSA-N
XLogP1.30
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-amino-1-(1-methylcyclohexyl)imidazole-4-carboxylate
CID 103545225
methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate
CID 103545613
methyl 5-amino-1-(3-methylcyclobutyl)imidazole-4-carboxylate
CID 103546117
methyl 5-amino-1-[(2-methylcyclopropyl)methyl]imidazole-4-carboxylate
CID 103546094
methyl 3-amino-6-(trifluoromethyl)pyridine-2-carboxylate
CID 53417431
ethyl 5-amino-2-ethyl-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate
CID 106211501
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)imidazole-4-carboxylate
CID 103544849
methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate
CID 103546039
methyl 5-amino-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544587
methyl 4-amino-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 107346344
methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate
CID 103546168
ethyl 5-amino-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 53418332

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate (CID 114158767) is methyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate is COC(=O)c1ncn(C2(C(F)(F)F)CC2)c1N.
What is the InChIKey of methyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate?
The InChIKey is UETKOZXKYMCBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-17-7(16)5-6(13)15(4-14-5)8(2-3-8)9(10,11)12/h4H,2-3,13H2,1H3.
What are the key properties of methyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate?
methyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate has a molecular weight of 249.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate is sourced from PubChem (CID 114158767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).