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

C16H19F3N2O3 — CID 3157880

IUPAC3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCCCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O3/c1-2-5-12-10-15(24,16(17,18)19)21(20-12)14(23)9-8-11-6-3-4-7-13(11)22/h3-4,6-7,22,24H,2,5,8-10H2,1H3
InChIKeyOZIICHIZDBWMGG-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.96
Rot. Bonds5

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

3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 3157880) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID3157880
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCCCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O3/c1-2-5-12-10-15(24,16(17,18)19)21(20-12)14(23)9-8-11-6-3-4-7-13(11)22/h3-4,6-7,22,24H,2,5,8-10H2,1H3
InChIKeyOZIICHIZDBWMGG-UHFFFAOYSA-N
XLogP2.96
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 3157880) is 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is CCCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1.
What is the InChIKey of 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is OZIICHIZDBWMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-2-5-12-10-15(24,16(17,18)19)21(20-12)14(23)9-8-11-6-3-4-7-13(11)22/h3-4,6-7,22,24H,2,5,8-10H2,1H3.
What are the key properties of 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 344.33 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 3157880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).