ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate

C17H17F3N2O3 — CID 166738242

IUPACethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(O/C(C)=C/C(F)(F)F)cc2)c1
InChIInChI=1S/C17H17F3N2O3/c1-3-24-16(23)14-9-21-22(11-14)10-13-4-6-15(7-5-13)25-12(2)8-17(18,19)20/h4-9,11H,3,10H2,1-2H3/b12-8+
InChIKeyNCPIOCQLNBQDKD-XYOKQWHBSA-N
MW354.33 g/mol
LogP3.95
Rot. Bonds6

About ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate

ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate (PubChem CID 166738242) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate
PubChem CID166738242
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Nameethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(O/C(C)=C/C(F)(F)F)cc2)c1
InChIInChI=1S/C17H17F3N2O3/c1-3-24-16(23)14-9-21-22(11-14)10-13-4-6-15(7-5-13)25-12(2)8-17(18,19)20/h4-9,11H,3,10H2,1-2H3/b12-8+
InChIKeyNCPIOCQLNBQDKD-XYOKQWHBSA-N
XLogP3.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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CID 58081217
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CID 166964963
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
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ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid
CID 175889479
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CID 170757143
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CID 175986068
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CID 102877159
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate (CID 166738242) is ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(O/C(C)=C/C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is NCPIOCQLNBQDKD-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-3-24-16(23)14-9-21-22(11-14)10-13-4-6-15(7-5-13)25-12(2)8-17(18,19)20/h4-9,11H,3,10H2,1-2H3/b12-8+.
What are the key properties of ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 354.33 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 166738242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).