1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one

C15H17F3N2O3 — CID 3157878

IUPAC1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one
SMILESCCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O3/c1-2-11-9-14(23,15(16,17)18)20(19-11)13(22)8-7-10-5-3-4-6-12(10)21/h3-6,21,23H,2,7-9H2,1H3
InChIKeyJJARCHFROJHLTJ-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.57
Rot. Bonds4

About 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one

1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one (PubChem CID 3157878) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one
PubChem CID3157878
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one
SMILESCCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O3/c1-2-11-9-14(23,15(16,17)18)20(19-11)13(22)8-7-10-5-3-4-6-12(10)21/h3-6,21,23H,2,7-9H2,1H3
InChIKeyJJARCHFROJHLTJ-UHFFFAOYSA-N
XLogP2.57
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one (CID 3157878) is 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one is CCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
The InChIKey is JJARCHFROJHLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-2-11-9-14(23,15(16,17)18)20(19-11)13(22)8-7-10-5-3-4-6-12(10)21/h3-6,21,23H,2,7-9H2,1H3.
What are the key properties of 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one has a molecular weight of 330.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 3157878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).