ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate

C15H15F3N2O2 — CID 146827829

IUPACethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O2/c1-3-22-14(21)12-9-20(19-13(12)15(16,17)18)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeySDHYOGBMQZIXIR-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.69
Rot. Bonds4

About ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 146827829) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID146827829
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Nameethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O2/c1-3-22-14(21)12-9-20(19-13(12)15(16,17)18)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeySDHYOGBMQZIXIR-UHFFFAOYSA-N
XLogP3.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 146827829) is ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(C(C)c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is SDHYOGBMQZIXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-3-22-14(21)12-9-20(19-13(12)15(16,17)18)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 312.29 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 146827829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).