1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one

C16H19F3N2O2 — CID 3123686

IUPAC1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)C(C)C)cc1
InChIInChI=1S/C16H19F3N2O2/c1-4-11-5-7-12(8-6-11)15(23)9-13(16(17,18)19)20-21(15)14(22)10(2)3/h5-8,10,23H,4,9H2,1-3H3
InChIKeyUHLFQZDEKTZVRR-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.20
Rot. Bonds3

About 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one

1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 3123686) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
PubChem CID3123686
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)C(C)C)cc1
InChIInChI=1S/C16H19F3N2O2/c1-4-11-5-7-12(8-6-11)15(23)9-13(16(17,18)19)20-21(15)14(22)10(2)3/h5-8,10,23H,4,9H2,1-3H3
InChIKeyUHLFQZDEKTZVRR-UHFFFAOYSA-N
XLogP3.20
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (CID 3123686) is 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is CCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)C(C)C)cc1.
What is the InChIKey of 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The InChIKey is UHLFQZDEKTZVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-4-11-5-7-12(8-6-11)15(23)9-13(16(17,18)19)20-21(15)14(22)10(2)3/h5-8,10,23H,4,9H2,1-3H3.
What are the key properties of 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 328.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 3123686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).