methyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate

C11H16F3N3O2 — CID 124625241

IUPACmethyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate
SMILESCC[C@H](NCc1cn(C)nc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C11H16F3N3O2/c1-4-8(10(18)19-3)15-5-7-6-17(2)16-9(7)11(12,13)14/h6,8,15H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyDOFNNCDCTPBDRC-QMMMGPOBSA-N
MW279.26 g/mol
LogP1.48
Rot. Bonds5

About methyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate

methyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate (PubChem CID 124625241) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is methyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate
PubChem CID124625241
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Namemethyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate
SMILESCC[C@H](NCc1cn(C)nc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C11H16F3N3O2/c1-4-8(10(18)19-3)15-5-7-6-17(2)16-9(7)11(12,13)14/h6,8,15H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyDOFNNCDCTPBDRC-QMMMGPOBSA-N
XLogP1.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.48
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-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate?
The IUPAC name of methyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate (CID 124625241) is methyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate.
What is the SMILES notation for methyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate?
The canonical SMILES for methyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate is CC[C@H](NCc1cn(C)nc1C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate?
The InChIKey is DOFNNCDCTPBDRC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-4-8(10(18)19-3)15-5-7-6-17(2)16-9(7)11(12,13)14/h6,8,15H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate?
methyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate has a molecular weight of 279.26 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]butanoate is sourced from PubChem (CID 124625241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).