methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate

C9H12F3N3O2 — CID 99614390

IUPACmethyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate
SMILESCOC(=O)[C@H](C)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C9H12F3N3O2/c1-6(8(16)17-2)14-7-3-13-15(4-7)5-9(10,11)12/h3-4,6,14H,5H2,1-2H3/t6-/m0/s1
InChIKeyVTCWJNFLUOUNGB-LURJTMIESA-N
MW251.21 g/mol
LogP1.42
Rot. Bonds4

About methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate

methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate (PubChem CID 99614390) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate
PubChem CID99614390
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Namemethyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate
SMILESCOC(=O)[C@H](C)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C9H12F3N3O2/c1-6(8(16)17-2)14-7-3-13-15(4-7)5-9(10,11)12/h3-4,6,14H,5H2,1-2H3/t6-/m0/s1
InChIKeyVTCWJNFLUOUNGB-LURJTMIESA-N
XLogP1.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate (CID 99614390) is methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate is COC(=O)[C@H](C)Nc1cnn(CC(F)(F)F)c1.
What is the InChIKey of methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate?
The InChIKey is VTCWJNFLUOUNGB-LURJTMIESA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-6(8(16)17-2)14-7-3-13-15(4-7)5-9(10,11)12/h3-4,6,14H,5H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate?
methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate has a molecular weight of 251.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate is sourced from PubChem (CID 99614390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).