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

C19H18F3N3O3 — CID 618564

IUPAC2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2N=C(c3cccnc3)CC2(O)C(F)(F)F)cc1C
InChIInChI=1S/C19H18F3N3O3/c1-12-5-6-15(8-13(12)2)28-11-17(26)25-18(27,19(20,21)22)9-16(24-25)14-4-3-7-23-10-14/h3-8,10,27H,9,11H2,1-2H3
InChIKeyKWBOXNVFUSLSED-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.96
Rot. Bonds4

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

2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 618564) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID618564
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2N=C(c3cccnc3)CC2(O)C(F)(F)F)cc1C
InChIInChI=1S/C19H18F3N3O3/c1-12-5-6-15(8-13(12)2)28-11-17(26)25-18(27,19(20,21)22)9-16(24-25)14-4-3-7-23-10-14/h3-8,10,27H,9,11H2,1-2H3
InChIKeyKWBOXNVFUSLSED-UHFFFAOYSA-N
XLogP2.96
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 618564) is 2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is Cc1ccc(OCC(=O)N2N=C(c3cccnc3)CC2(O)C(F)(F)F)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is KWBOXNVFUSLSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-12-5-6-15(8-13(12)2)28-11-17(26)25-18(27,19(20,21)22)9-16(24-25)14-4-3-7-23-10-14/h3-8,10,27H,9,11H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 393.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 618564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).