ethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C15H15F3N2O2 — CID 166442879

IUPACethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C15H15F3N2O2/c1-3-22-14(21)12-9-19-20(13(12)15(16,17)18)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeyHMMOYIHQNQHZRF-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.69
Rot. Bonds4

About ethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 166442879) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is ethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID166442879
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Nameethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C15H15F3N2O2/c1-3-22-14(21)12-9-19-20(13(12)15(16,17)18)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeyHMMOYIHQNQHZRF-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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Related Compounds

1-Methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
CID 2795474
Ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 96680
1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 542800
ethyl 1-(3-chlorobenzyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 684584
ethyl 1-benzyl-3-phenyl-1H-pyrazole-4-carboxylate
CID 827523
methyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 827499
1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 28557165
Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
Ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 2808376
Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 2737215
Ethyl 1-methyl-5-phenyl-1h-pyrazole-4-carboxylate
CID 11831241
1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(3-methylphenyl)-, ethyl ester
CID 163672

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 166442879) is ethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(C)c2ccccc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is HMMOYIHQNQHZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-3-22-14(21)12-9-19-20(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)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(1-phenylethyl)-5-(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)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 166442879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).