methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate

C13H16F3N3O3 — CID 146100028

IUPACmethyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3/c1-22-12(21)4-2-3-7-17-11(20)6-9-19-8-5-10(18-19)13(14,15)16/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,20)/b4-2+
InChIKeyYPUIWXOYGJCGDP-DUXPYHPUSA-N
MW319.28 g/mol
LogP1.53
Rot. Bonds7

About methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate

methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate (PubChem CID 146100028) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate
PubChem CID146100028
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Namemethyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3/c1-22-12(21)4-2-3-7-17-11(20)6-9-19-8-5-10(18-19)13(14,15)16/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,20)/b4-2+
InChIKeyYPUIWXOYGJCGDP-DUXPYHPUSA-N
XLogP1.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate?
The IUPAC name of methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate (CID 146100028) is methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate is COC(=O)/C=C/CCNC(=O)CCn1ccc(C(F)(F)F)n1.
What is the InChIKey of methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate?
The InChIKey is YPUIWXOYGJCGDP-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-22-12(21)4-2-3-7-17-11(20)6-9-19-8-5-10(18-19)13(14,15)16/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,20)/b4-2+.
What are the key properties of methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate?
methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate has a molecular weight of 319.28 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate is sourced from PubChem (CID 146100028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).