methyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate

C9H12F3N3O2 — CID 75524038

IUPACmethyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate
SMILESCOC(=O)C(C)Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c1-6(8(16)17-2)13-7-3-4-15(14-7)5-9(10,11)12/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyZAYAHPOUHMEOIS-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.42
Rot. Bonds4

About methyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate

methyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate (PubChem CID 75524038) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is methyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate
PubChem CID75524038
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Namemethyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate
SMILESCOC(=O)C(C)Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c1-6(8(16)17-2)13-7-3-4-15(14-7)5-9(10,11)12/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyZAYAHPOUHMEOIS-UHFFFAOYSA-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 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate?
The IUPAC name of methyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate (CID 75524038) is methyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate.
What is the SMILES notation for methyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate?
The canonical SMILES for methyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate is COC(=O)C(C)Nc1ccn(CC(F)(F)F)n1.
What is the InChIKey of methyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate?
The InChIKey is ZAYAHPOUHMEOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-6(8(16)17-2)13-7-3-4-15(14-7)5-9(10,11)12/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate?
methyl 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-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 2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanoate is sourced from PubChem (CID 75524038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).