ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate

C15H17F3N2O3 — CID 5100732

IUPACethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
SMILESCCOC(=O)N1NC(c2ccc(CC)cc2)=CC1(O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c1-3-10-5-7-11(8-6-10)12-9-14(22,15(16,17)18)20(19-12)13(21)23-4-2/h5-9,19,22H,3-4H2,1-2H3
InChIKeyLGIULOZKZMXONW-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.82
Rot. Bonds3

About ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate

ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate (PubChem CID 5100732) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
PubChem CID5100732
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Nameethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
SMILESCCOC(=O)N1NC(c2ccc(CC)cc2)=CC1(O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c1-3-10-5-7-11(8-6-10)12-9-14(22,15(16,17)18)20(19-12)13(21)23-4-2/h5-9,19,22H,3-4H2,1-2H3
InChIKeyLGIULOZKZMXONW-UHFFFAOYSA-N
XLogP2.82
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate (CID 5100732) is ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate is CCOC(=O)N1NC(c2ccc(CC)cc2)=CC1(O)C(F)(F)F.
What is the InChIKey of ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
The InChIKey is LGIULOZKZMXONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-3-10-5-7-11(8-6-10)12-9-14(22,15(16,17)18)20(19-12)13(21)23-4-2/h5-9,19,22H,3-4H2,1-2H3.
What are the key properties of ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate has a molecular weight of 330.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate is sourced from PubChem (CID 5100732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).