4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid

C16H13F4N3O4 — CID 119239800

IUPAC4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)CCO1
InChIInChI=1S/C16H13F4N3O4/c17-9-1-3-10(4-2-9)23-13(16(18,19)20)11(7-21-23)14(24)22-5-6-27-12(8-22)15(25)26/h1-4,7,12H,5-6,8H2,(H,25,26)
InChIKeyCKKGOETUYFFZTJ-UHFFFAOYSA-N
MW387.29 g/mol
LogP1.96
Rot. Bonds3

About 4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid

4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid (PubChem CID 119239800) has the molecular formula C16H13F4N3O4 and a molecular weight of 387.29 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
PubChem CID119239800
Molecular FormulaC16H13F4N3O4
Molecular Weight387.29 g/mol
Exact Mass387.08
IUPAC Name4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)CCO1
InChIInChI=1S/C16H13F4N3O4/c17-9-1-3-10(4-2-9)23-13(16(18,19)20)11(7-21-23)14(24)22-5-6-27-12(8-22)15(25)26/h1-4,7,12H,5-6,8H2,(H,25,26)
InChIKeyCKKGOETUYFFZTJ-UHFFFAOYSA-N
XLogP1.96
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239330
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 46536673
(2S)-4-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 125118691
4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239693
4-(1-phenyl-5-propylpyrazole-4-carbonyl)morpholine-2-carboxylic acid
CID 120526124
(2S)-4-[1-(4-fluorophenyl)pyrazole-3-carbonyl]morpholine-2-carboxylic acid
CID 125120561
[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 97344994
4-[1-(2-fluorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239314
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 120805781
4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240165
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 30766526
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid (CID 119239800) is 4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)CCO1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid?
The InChIKey is CKKGOETUYFFZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O4/c17-9-1-3-10(4-2-9)23-13(16(18,19)20)11(7-21-23)14(24)22-5-6-27-12(8-22)15(25)26/h1-4,7,12H,5-6,8H2,(H,25,26).
What are the key properties of 4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid?
4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid has a molecular weight of 387.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119239800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).