cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

C14H15F3N4O2 — CID 129377703

IUPACcis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESCn1cc([C@@H]2C[C@@H]2C(=O)O[C@H](c2nccn2C)C(F)(F)F)cn1
InChIInChI=1S/C14H15F3N4O2/c1-20-4-3-18-12(20)11(14(15,16)17)23-13(22)10-5-9(10)8-6-19-21(2)7-8/h3-4,6-7,9-11H,5H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyOOJQFIXOCOZWFJ-GARJFASQSA-N
MW328.29 g/mol
LogP2.10
Rot. Bonds4

About cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 129377703) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
PubChem CID129377703
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Namecis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESCn1cc([C@@H]2C[C@@H]2C(=O)O[C@H](c2nccn2C)C(F)(F)F)cn1
InChIInChI=1S/C14H15F3N4O2/c1-20-4-3-18-12(20)11(14(15,16)17)23-13(22)10-5-9(10)8-6-19-21(2)7-8/h3-4,6-7,9-11H,5H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyOOJQFIXOCOZWFJ-GARJFASQSA-N
XLogP2.10
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,2,2-Trifluoroethyl)imidazol-2-yl]methyl 1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate
CID 60320268
[2,2,2-Trifluoro-1-(1-methylimidazol-2-yl)ethyl] 2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 72021998
cis-[(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 99846050
trans-[(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 99846051
trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 129377704
2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 155831212
2-[[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 155844855
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 72021999
cis-2-(2-methyl-5-nitroimidazol-1-yl)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 96471925
trans-2-(2-methyl-5-nitroimidazol-1-yl)ethyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 96471926
trans-2-(2-methyl-5-nitroimidazol-1-yl)ethyl (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 96471927
cis-2-(2-methyl-5-nitroimidazol-1-yl)ethyl (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 96471928

Frequently Asked Questions

What is the IUPAC name of cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (CID 129377703) is cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is Cn1cc([C@@H]2C[C@@H]2C(=O)O[C@H](c2nccn2C)C(F)(F)F)cn1.
What is the InChIKey of cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is OOJQFIXOCOZWFJ-GARJFASQSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-20-4-3-18-12(20)11(14(15,16)17)23-13(22)10-5-9(10)8-6-19-21(2)7-8/h3-4,6-7,9-11H,5H2,1-2H3/t9-,10-,11+/m0/s1.
What are the key properties of cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 129377703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).