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

C13H12F4N2O3 — CID 4249219

IUPACethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
SMILESCCOC(=O)N1NC(c2ccc(F)cc2)=CC1(O)C(F)(F)F
InChIInChI=1S/C13H12F4N2O3/c1-2-22-11(20)19-12(21,13(15,16)17)7-10(18-19)8-3-5-9(14)6-4-8/h3-7,18,21H,2H2,1H3
InChIKeyFKTHSJWITYDSKT-UHFFFAOYSA-N
MW320.24 g/mol
LogP2.39
Rot. Bonds2

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

ethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate (PubChem CID 4249219) has the molecular formula C13H12F4N2O3 and a molecular weight of 320.24 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
PubChem CID4249219
Molecular FormulaC13H12F4N2O3
Molecular Weight320.24 g/mol
Exact Mass320.08
IUPAC Nameethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
SMILESCCOC(=O)N1NC(c2ccc(F)cc2)=CC1(O)C(F)(F)F
InChIInChI=1S/C13H12F4N2O3/c1-2-22-11(20)19-12(21,13(15,16)17)7-10(18-19)8-3-5-9(14)6-4-8/h3-7,18,21H,2H2,1H3
InChIKeyFKTHSJWITYDSKT-UHFFFAOYSA-N
XLogP2.39
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate (CID 4249219) is ethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate is CCOC(=O)N1NC(c2ccc(F)cc2)=CC1(O)C(F)(F)F.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
The InChIKey is FKTHSJWITYDSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O3/c1-2-22-11(20)19-12(21,13(15,16)17)7-10(18-19)8-3-5-9(14)6-4-8/h3-7,18,21H,2H2,1H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
ethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate has a molecular weight of 320.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate is sourced from PubChem (CID 4249219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).