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

C14H15F3N2O3 — CID 3157875

IUPAC1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one
SMILESCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H15F3N2O3/c1-9-8-13(22,14(15,16)17)19(18-9)12(21)7-6-10-4-2-3-5-11(10)20/h2-5,20,22H,6-8H2,1H3
InChIKeyQAMLFHUAOAAVML-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.18
Rot. Bonds3

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

1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one (PubChem CID 3157875) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one
PubChem CID3157875
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one
SMILESCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H15F3N2O3/c1-9-8-13(22,14(15,16)17)19(18-9)12(21)7-6-10-4-2-3-5-11(10)20/h2-5,20,22H,6-8H2,1H3
InChIKeyQAMLFHUAOAAVML-UHFFFAOYSA-N
XLogP2.18
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one (CID 3157875) is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one is CC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
The InChIKey is QAMLFHUAOAAVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-9-8-13(22,14(15,16)17)19(18-9)12(21)7-6-10-4-2-3-5-11(10)20/h2-5,20,22H,6-8H2,1H3.
What are the key properties of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one has a molecular weight of 316.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 3157875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).