ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate

C15H17BrF3N3O3 — CID 19519851

IUPACethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C15H17BrF3N3O3/c1-3-25-11(24)6-8(2)20-10(23)7-22-13(9-4-5-9)12(16)14(21-22)15(17,18)19/h6,9H,3-5,7H2,1-2H3,(H,20,23)/b8-6+
InChIKeyNXOLDWNXMPSQIY-SOFGYWHQSA-N
MW424.22 g/mol
LogP3.12
Rot. Bonds6

About ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate

ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate (PubChem CID 19519851) has the molecular formula C15H17BrF3N3O3 and a molecular weight of 424.22 g/mol. Its IUPAC name is ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
PubChem CID19519851
Molecular FormulaC15H17BrF3N3O3
Molecular Weight424.22 g/mol
Exact Mass423.04
IUPAC Nameethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C15H17BrF3N3O3/c1-3-25-11(24)6-8(2)20-10(23)7-22-13(9-4-5-9)12(16)14(21-22)15(17,18)19/h6,9H,3-5,7H2,1-2H3,(H,20,23)/b8-6+
InChIKeyNXOLDWNXMPSQIY-SOFGYWHQSA-N
XLogP3.12
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.22
LogP ≤ 53.12
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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Related Compounds

ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
CID 19524102
ethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
CID 19526296
ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate
CID 19519721
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]acetamide
CID 19519711
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19519700
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 35294404
propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19519693
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19519819
ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19556260
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 35294100
N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19519869
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19519780

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate (CID 19519851) is ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1.
What is the InChIKey of ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate?
The InChIKey is NXOLDWNXMPSQIY-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H17BrF3N3O3/c1-3-25-11(24)6-8(2)20-10(23)7-22-13(9-4-5-9)12(16)14(21-22)15(17,18)19/h6,9H,3-5,7H2,1-2H3,(H,20,23)/b8-6+.
What are the key properties of ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate?
ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate has a molecular weight of 424.22 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate is sourced from PubChem (CID 19519851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).