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

C15H17F3N2O4 — CID 3136707

IUPAC2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1OC
InChIInChI=1S/C15H17F3N2O4/c1-9-8-14(22,15(16,17)18)20(19-9)13(21)7-10-4-5-11(23-2)12(6-10)24-3/h4-6,22H,7-8H2,1-3H3
InChIKeyLHCQUUAAJJVPSX-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.11
Rot. Bonds4

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

2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 3136707) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID3136707
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1OC
InChIInChI=1S/C15H17F3N2O4/c1-9-8-14(22,15(16,17)18)20(19-9)13(21)7-10-4-5-11(23-2)12(6-10)24-3/h4-6,22H,7-8H2,1-3H3
InChIKeyLHCQUUAAJJVPSX-UHFFFAOYSA-N
XLogP2.11
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 3136707) is 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is COc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is LHCQUUAAJJVPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-9-8-14(22,15(16,17)18)20(19-9)13(21)7-10-4-5-11(23-2)12(6-10)24-3/h4-6,22H,7-8H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 346.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 3136707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).