1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

C18H23F3N2O3 — CID 4309470

IUPAC1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCCC1=NN(C(=O)COc2cc(C)ccc2C(C)C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O3/c1-5-13-9-17(25,18(19,20)21)23(22-13)16(24)10-26-15-8-12(4)6-7-14(15)11(2)3/h6-8,11,25H,5,9-10H2,1-4H3
InChIKeyMJDQYXQDZWPGFN-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.75
Rot. Bonds5

About 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (PubChem CID 4309470) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
PubChem CID4309470
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCCC1=NN(C(=O)COc2cc(C)ccc2C(C)C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O3/c1-5-13-9-17(25,18(19,20)21)23(22-13)16(24)10-26-15-8-12(4)6-7-14(15)11(2)3/h6-8,11,25H,5,9-10H2,1-4H3
InChIKeyMJDQYXQDZWPGFN-UHFFFAOYSA-N
XLogP3.75
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (CID 4309470) is 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is CCC1=NN(C(=O)COc2cc(C)ccc2C(C)C)C(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The InChIKey is MJDQYXQDZWPGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-5-13-9-17(25,18(19,20)21)23(22-13)16(24)10-26-15-8-12(4)6-7-14(15)11(2)3/h6-8,11,25H,5,9-10H2,1-4H3.
What are the key properties of 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone has a molecular weight of 372.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 4309470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).