[(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate

C14H14F3N3O4 — CID 10665186

IUPAC[(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@@H](Cc1ccnn1-c1ccccc1)C(=O)O
InChIInChI=1S/C12H13N3O2.C2HF3O2/c13-11(12(16)17)8-10-6-7-14-15(10)9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-7,11H,8,13H2,(H,16,17);(H,6,7)/t11-;/m0./s1
InChIKeyIXBCXKGELOKAFP-MERQFXBCSA-N
MW345.28 g/mol
LogP-0.59
Rot. Bonds4

About [(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate

[(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 10665186) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate
PubChem CID10665186
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC Name[(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@@H](Cc1ccnn1-c1ccccc1)C(=O)O
InChIInChI=1S/C12H13N3O2.C2HF3O2/c13-11(12(16)17)8-10-6-7-14-15(10)9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-7,11H,8,13H2,(H,16,17);(H,6,7)/t11-;/m0./s1
InChIKeyIXBCXKGELOKAFP-MERQFXBCSA-N
XLogP-0.59
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate (CID 10665186) is [(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+][C@@H](Cc1ccnn1-c1ccccc1)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is IXBCXKGELOKAFP-MERQFXBCSA-N. The full InChI is InChI=1S/C12H13N3O2.C2HF3O2/c13-11(12(16)17)8-10-6-7-14-15(10)9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-7,11H,8,13H2,(H,16,17);(H,6,7)/t11-;/m0./s1.
What are the key properties of [(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate?
[(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 345.28 g/mol, XLogP of -0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-(2-phenylpyrazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10665186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).