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

C15H18F3N3O3 — CID 19526296

IUPACethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C15H18F3N3O3/c1-3-24-14(23)6-9(2)19-13(22)8-21-11(10-4-5-10)7-12(20-21)15(16,17)18/h6-7,10H,3-5,8H2,1-2H3,(H,19,22)/b9-6+
InChIKeyWZFLMXDIWHJGHD-RMKNXTFCSA-N
MW345.32 g/mol
LogP2.36
Rot. Bonds6

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

ethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate (PubChem CID 19526296) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is ethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
PubChem CID19526296
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Nameethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C15H18F3N3O3/c1-3-24-14(23)6-9(2)19-13(22)8-21-11(10-4-5-10)7-12(20-21)15(16,17)18/h6-7,10H,3-5,8H2,1-2H3,(H,19,22)/b9-6+
InChIKeyWZFLMXDIWHJGHD-RMKNXTFCSA-N
XLogP2.36
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.36
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

2-[5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 891733
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propylacetamide
CID 4116900
ethyl (2-(5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)carbamate
CID 71807721
2-[5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N-isopropylacetamide
CID 4119687
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[1-(diethylamino)propan-2-yl]acetamide
CID 4771190
2-(5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetamide
CID 25248324
ethyl [5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate
CID 7017154
ethyl [5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]acetate
CID 19618244
2-[5-Cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
CID 175820467
Ethyl 2-[3-cyclopropyl-5-(trifluoromethyl)pyrazol-1-yl]acetate
CID 176413762
tert-butyl N-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate
CID 178058089
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide
CID 4772043

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate (CID 19526296) is ethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[2-[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)cc1C1CC1.
What is the InChIKey of ethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate?
The InChIKey is WZFLMXDIWHJGHD-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-3-24-14(23)6-9(2)19-13(22)8-21-11(10-4-5-10)7-12(20-21)15(16,17)18/h6-7,10H,3-5,8H2,1-2H3,(H,19,22)/b9-6+.
What are the key properties of ethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate?
ethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate has a molecular weight of 345.32 g/mol, XLogP of 2.36, 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-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate is sourced from PubChem (CID 19526296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).