ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate

C14H17BrF3N3O3 — CID 19551869

IUPACethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)CCn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C14H17BrF3N3O3/c1-4-24-11(23)7-8(2)19-10(22)5-6-21-9(3)12(15)13(20-21)14(16,17)18/h7H,4-6H2,1-3H3,(H,19,22)/b8-7+
InChIKeyMVZPYUMKLTVOFI-BQYQJAHWSA-N
MW412.21 g/mol
LogP2.95
Rot. Bonds6

About ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate

ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate (PubChem CID 19551869) has the molecular formula C14H17BrF3N3O3 and a molecular weight of 412.21 g/mol. Its IUPAC name is ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate
PubChem CID19551869
Molecular FormulaC14H17BrF3N3O3
Molecular Weight412.21 g/mol
Exact Mass411.04
IUPAC Nameethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)CCn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C14H17BrF3N3O3/c1-4-24-11(23)7-8(2)19-10(22)5-6-21-9(3)12(15)13(20-21)14(16,17)18/h7H,4-6H2,1-3H3,(H,19,22)/b8-7+
InChIKeyMVZPYUMKLTVOFI-BQYQJAHWSA-N
XLogP2.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate (CID 19551869) is ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)CCn1nc(C(F)(F)F)c(Br)c1C.
What is the InChIKey of ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate?
The InChIKey is MVZPYUMKLTVOFI-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17BrF3N3O3/c1-4-24-11(23)7-8(2)19-10(22)5-6-21-9(3)12(15)13(20-21)14(16,17)18/h7H,4-6H2,1-3H3,(H,19,22)/b8-7+.
What are the key properties of ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate?
ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate has a molecular weight of 412.21 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate is sourced from PubChem (CID 19551869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).