1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole

C13H12F4N2O — CID 161007546

IUPAC1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole
SMILESCCc1c(-n2ccc(C(F)(F)F)n2)ccc(OC)c1F
InChIInChI=1S/C13H12F4N2O/c1-3-8-9(4-5-10(20-2)12(8)14)19-7-6-11(18-19)13(15,16)17/h4-7H,3H2,1-2H3
InChIKeyZPXXORFSQZTKQN-UHFFFAOYSA-N
MW288.24 g/mol
LogP3.60
Rot. Bonds3

About 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole

1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 161007546) has the molecular formula C13H12F4N2O and a molecular weight of 288.24 g/mol. Its IUPAC name is 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID161007546
Molecular FormulaC13H12F4N2O
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole
SMILESCCc1c(-n2ccc(C(F)(F)F)n2)ccc(OC)c1F
InChIInChI=1S/C13H12F4N2O/c1-3-8-9(4-5-10(20-2)12(8)14)19-7-6-11(18-19)13(15,16)17/h4-7H,3H2,1-2H3
InChIKeyZPXXORFSQZTKQN-UHFFFAOYSA-N
XLogP3.60
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Methoxyphenyl)-1H-pyrazole
CID 12238131
[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 977051
3-(3-fluorophenyl)-1-(4-methoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 16189228
2-[{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]ethanol
CID 16192378
4-[3-(3-Methoxyphenyl)-1-phenylpyrazol-4-yl]pyridine
CID 155541302
5-(2-Methoxyphenyl)-1-methyl-1H-pyrazole
CID 21722232
1-(tert-butyl)-4-(2-methoxyphenyl)-3-methyl-1H-pyrazole
CID 1474486
1-[[3-(3-Fluorophenyl)-1-(4-methoxyphenyl)-4-pyrazolyl]methyl]-4-methoxypiperidine
CID 16190136
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine
CID 16190912
1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(methoxymethyl)piperidine
CID 42513610
1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane
CID 70735039
4-fluoro-1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine
CID 70775732

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole (CID 161007546) is 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole is CCc1c(-n2ccc(C(F)(F)F)n2)ccc(OC)c1F.
What is the InChIKey of 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is ZPXXORFSQZTKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O/c1-3-8-9(4-5-10(20-2)12(8)14)19-7-6-11(18-19)13(15,16)17/h4-7H,3H2,1-2H3.
What are the key properties of 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole?
1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 288.24 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 161007546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).