[5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone

C14H15F3N2O3 — CID 73355635

IUPAC[5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCC1=NN(C(=O)c2cccc(C)c2O)C(O)(C(F)(F)F)C1C
InChIInChI=1S/C14H15F3N2O3/c1-7-5-4-6-10(11(7)20)12(21)19-13(22,14(15,16)17)8(2)9(3)18-19/h4-6,8,20,22H,1-3H3
InChIKeyLQQBXLWKOLBSHM-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.42
Rot. Bonds1

About [5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone

[5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone (PubChem CID 73355635) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is [5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
PubChem CID73355635
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name[5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCC1=NN(C(=O)c2cccc(C)c2O)C(O)(C(F)(F)F)C1C
InChIInChI=1S/C14H15F3N2O3/c1-7-5-4-6-10(11(7)20)12(21)19-13(22,14(15,16)17)8(2)9(3)18-19/h4-6,8,20,22H,1-3H3
InChIKeyLQQBXLWKOLBSHM-UHFFFAOYSA-N
XLogP2.42
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The IUPAC name of [5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone (CID 73355635) is [5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone.
What is the SMILES notation for [5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The canonical SMILES for [5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone is CC1=NN(C(=O)c2cccc(C)c2O)C(O)(C(F)(F)F)C1C.
What is the InChIKey of [5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The InChIKey is LQQBXLWKOLBSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-7-5-4-6-10(11(7)20)12(21)19-13(22,14(15,16)17)8(2)9(3)18-19/h4-6,8,20,22H,1-3H3.
What are the key properties of [5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
[5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone has a molecular weight of 316.28 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3,4-dimethyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone is sourced from PubChem (CID 73355635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).