methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate

C10H12F3N3O3 — CID 65442432

IUPACmethyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCOC(=O)C(Cn1cc(C(F)(F)F)cn1)NC(C)=O
InChIInChI=1S/C10H12F3N3O3/c1-6(17)15-8(9(18)19-2)5-16-4-7(3-14-16)10(11,12)13/h3-4,8H,5H2,1-2H3,(H,15,17)
InChIKeyLLZQHKNVQCFBHR-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.58
Rot. Bonds4

About methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate

methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 65442432) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID65442432
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Namemethyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCOC(=O)C(Cn1cc(C(F)(F)F)cn1)NC(C)=O
InChIInChI=1S/C10H12F3N3O3/c1-6(17)15-8(9(18)19-2)5-16-4-7(3-14-16)10(11,12)13/h3-4,8H,5H2,1-2H3,(H,15,17)
InChIKeyLLZQHKNVQCFBHR-UHFFFAOYSA-N
XLogP0.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 65442432) is methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate is COC(=O)C(Cn1cc(C(F)(F)F)cn1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is LLZQHKNVQCFBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-6(17)15-8(9(18)19-2)5-16-4-7(3-14-16)10(11,12)13/h3-4,8H,5H2,1-2H3,(H,15,17).
What are the key properties of methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate?
methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 279.22 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 65442432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).