methyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

C11H13F3N2O2 — CID 7026170

IUPACmethyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCOC(=O)[C@H](C)n1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C11H13F3N2O2/c1-6(10(17)18-2)16-8(7-3-4-7)5-9(15-16)11(12,13)14/h5-7H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyKLBGPEIATSXFQL-LURJTMIESA-N
MW262.23 g/mol
LogP2.51
Rot. Bonds3

About methyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

methyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 7026170) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID7026170
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Namemethyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCOC(=O)[C@H](C)n1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C11H13F3N2O2/c1-6(10(17)18-2)16-8(7-3-4-7)5-9(15-16)11(12,13)14/h5-7H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyKLBGPEIATSXFQL-LURJTMIESA-N
XLogP2.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 7026170) is methyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is COC(=O)[C@H](C)n1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of methyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is KLBGPEIATSXFQL-LURJTMIESA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-6(10(17)18-2)16-8(7-3-4-7)5-9(15-16)11(12,13)14/h5-7H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
methyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 262.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 7026170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).