2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C17H21F3N2O3 — CID 3152045

IUPAC2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCc1cc(C)cc(OCC(=O)N2N=C(C(C)C)CC2(O)C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O3/c1-10(2)14-8-16(24,17(18,19)20)22(21-14)15(23)9-25-13-6-11(3)5-12(4)7-13/h5-7,10,24H,8-9H2,1-4H3
InChIKeyHPYKCGZUHCPUMO-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.18
Rot. Bonds4

About 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 3152045) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID3152045
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCc1cc(C)cc(OCC(=O)N2N=C(C(C)C)CC2(O)C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O3/c1-10(2)14-8-16(24,17(18,19)20)22(21-14)15(23)9-25-13-6-11(3)5-12(4)7-13/h5-7,10,24H,8-9H2,1-4H3
InChIKeyHPYKCGZUHCPUMO-UHFFFAOYSA-N
XLogP3.18
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 3152045) is 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is Cc1cc(C)cc(OCC(=O)N2N=C(C(C)C)CC2(O)C(F)(F)F)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is HPYKCGZUHCPUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-10(2)14-8-16(24,17(18,19)20)22(21-14)15(23)9-25-13-6-11(3)5-12(4)7-13/h5-7,10,24H,8-9H2,1-4H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 358.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 3152045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).