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

C17H16F3N3O4 — CID 119239330

IUPAC4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
SMILESCc1ccccc1-n1ncc(C(=O)N2CCOC(C(=O)O)C2)c1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c1-10-4-2-3-5-12(10)23-14(17(18,19)20)11(8-21-23)15(24)22-6-7-27-13(9-22)16(25)26/h2-5,8,13H,6-7,9H2,1H3,(H,25,26)
InChIKeyQNPACVZJCIVQMX-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.13
Rot. Bonds3

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

4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid (PubChem CID 119239330) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
PubChem CID119239330
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
SMILESCc1ccccc1-n1ncc(C(=O)N2CCOC(C(=O)O)C2)c1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c1-10-4-2-3-5-12(10)23-14(17(18,19)20)11(8-21-23)15(24)22-6-7-27-13(9-22)16(25)26/h2-5,8,13H,6-7,9H2,1H3,(H,25,26)
InChIKeyQNPACVZJCIVQMX-UHFFFAOYSA-N
XLogP2.13
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55604786
4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239800
4-[1-(2-fluorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239314
(4-aminopiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119376801
(2-hydroxyphenyl)-[4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55850609
[3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119493676
(3-ethylpiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55654686
[4-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119563921
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 51113786
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119596695
3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119258758
4-(1-phenyl-5-propylpyrazole-4-carbonyl)morpholine-2-carboxylic acid
CID 120526124

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid (CID 119239330) is 4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid is Cc1ccccc1-n1ncc(C(=O)N2CCOC(C(=O)O)C2)c1C(F)(F)F.
What is the InChIKey of 4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid?
The InChIKey is QNPACVZJCIVQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-10-4-2-3-5-12(10)23-14(17(18,19)20)11(8-21-23)15(24)22-6-7-27-13(9-22)16(25)26/h2-5,8,13H,6-7,9H2,1H3,(H,25,26).
What are the key properties of 4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid?
4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid has a molecular weight of 383.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119239330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).