[2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate

C14H12F4N2O2 — CID 21314265

IUPAC[2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)n(C(C)c2ccc(F)cc2)n1
InChIInChI=1S/C14H12F4N2O2/c1-8-7-12(22-13(21)14(16,17)18)20(19-8)9(2)10-3-5-11(15)6-4-10/h3-7,9H,1-2H3
InChIKeyUOXAIFJIAYVBTH-UHFFFAOYSA-N
MW316.25 g/mol
LogP3.41
Rot. Bonds3

About [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate

[2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate (PubChem CID 21314265) has the molecular formula C14H12F4N2O2 and a molecular weight of 316.25 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate
PubChem CID21314265
Molecular FormulaC14H12F4N2O2
Molecular Weight316.25 g/mol
Exact Mass316.08
IUPAC Name[2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)n(C(C)c2ccc(F)cc2)n1
InChIInChI=1S/C14H12F4N2O2/c1-8-7-12(22-13(21)14(16,17)18)20(19-8)9(2)10-3-5-11(15)6-4-10/h3-7,9H,1-2H3
InChIKeyUOXAIFJIAYVBTH-UHFFFAOYSA-N
XLogP3.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-1-phenyl-3-(trifluoromethyl)-1,6-dihydropyrano[2,3-c]pyrazol-6-one
CID 2799865
{1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methyl acetate
CID 1478798
1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl N-(4-fluorophenyl)carbamate
CID 1480839
1-benzyl-3-methyl-1H-pyrazol-5-yl 2,6-difluorobenzoate
CID 44537803
3,4-dimethyl-1-(3-methylphenyl)pyrano[2,3-c]pyrazol-6(1H)-one
CID 1264987
Ammonium, (1-benzyl-3-methyl-5-pyrazolyloxyethyl)trimethyl-, iodide
CID 23835
Pyrazole, 1-benzyl-5-(2-chloroethoxy)-3-methyl-
CID 199976
Pyrazole, 1-benzyl-5-(2-(dimethylamino)ethoxy)-3-methyl-
CID 199981
Pyrazole, 1-benzyl-5-(2-(diethylamino)ethoxy)-3-methyl-
CID 199982
Pyrazole, 1-benzyl-5-(2-(dibutylamino)ethoxy)-3-methyl-
CID 199983
Ethanol, 2-(1-benzyl-3-methyl-5-pyrazolyloxy)-
CID 199984
Pyrazole, 1-benzyl-5-(2-(dipropylamino)ethoxy)-3-methyl-
CID 202082

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate (CID 21314265) is [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate is Cc1cc(OC(=O)C(F)(F)F)n(C(C)c2ccc(F)cc2)n1.
What is the InChIKey of [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is UOXAIFJIAYVBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O2/c1-8-7-12(22-13(21)14(16,17)18)20(19-8)9(2)10-3-5-11(15)6-4-10/h3-7,9H,1-2H3.
What are the key properties of [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate?
[2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 316.25 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)ethyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 21314265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).