1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone

C16H19F3N2O3 — CID 3112709

IUPAC1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
SMILESCCCCC1(O)CC(C(F)(F)F)=NN1C(=O)COc1ccccc1
InChIInChI=1S/C16H19F3N2O3/c1-2-3-9-15(23)10-13(16(17,18)19)20-21(15)14(22)11-24-12-7-5-4-6-8-12/h4-8,23H,2-3,9-11H2,1H3
InChIKeyOEHWKKNOFFRJDC-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.09
Rot. Bonds6

About 1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone

1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone (PubChem CID 3112709) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
PubChem CID3112709
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
SMILESCCCCC1(O)CC(C(F)(F)F)=NN1C(=O)COc1ccccc1
InChIInChI=1S/C16H19F3N2O3/c1-2-3-9-15(23)10-13(16(17,18)19)20-21(15)14(22)11-24-12-7-5-4-6-8-12/h4-8,23H,2-3,9-11H2,1H3
InChIKeyOEHWKKNOFFRJDC-UHFFFAOYSA-N
XLogP3.09
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone (CID 3112709) is 1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone is CCCCC1(O)CC(C(F)(F)F)=NN1C(=O)COc1ccccc1.
What is the InChIKey of 1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The InChIKey is OEHWKKNOFFRJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-2-3-9-15(23)10-13(16(17,18)19)20-21(15)14(22)11-24-12-7-5-4-6-8-12/h4-8,23H,2-3,9-11H2,1H3.
What are the key properties of 1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone has a molecular weight of 344.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 3112709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).