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

C15H15F3N2O3 — CID 134909970

IUPACethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(OCC)cc2)c1C(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c1-3-22-11-7-5-10(6-8-11)20-13(15(16,17)18)12(9-19-20)14(21)23-4-2/h5-9H,3-4H2,1-2H3
InChIKeyIBFRAXBUIRLCHM-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.47
Rot. Bonds5

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

ethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 134909970) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is ethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID134909970
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Nameethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(OCC)cc2)c1C(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c1-3-22-11-7-5-10(6-8-11)20-13(15(16,17)18)12(9-19-20)14(21)23-4-2/h5-9H,3-4H2,1-2H3
InChIKeyIBFRAXBUIRLCHM-UHFFFAOYSA-N
XLogP3.47
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656965
N-(4-methoxyphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850331
phenyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 2740672
1-(4-Butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid
CID 15407387
1-[3-Cyano-4-(2,2-dimethylpropoxy)phenyl]-3-methylpyrazole-4-carboxylic acid
CID 141532555
1-(3-Cyano-4-propan-2-yloxyphenyl)-3-methylpyrazole-4-carboxylic acid
CID 141532562
1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 5169045
Ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 2808376
ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate
CID 23646848
5-Methyl-1-phenyl-4-pyrazolecarboxylic acid (4-methoxyphenyl) ester
CID 850682
4-methoxyphenyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1489945
tert-butyl 4-[4-(ethoxycarbonyl)-1-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 16020033

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 134909970) is ethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(OCC)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is IBFRAXBUIRLCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-3-22-11-7-5-10(6-8-11)20-13(15(16,17)18)12(9-19-20)14(21)23-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134909970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).