4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid

C14H18F3N3O4 — CID 120521871

IUPAC4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCOCC1C(=O)O
InChIInChI=1S/C14H18F3N3O4/c1-8-10(9(2)20(18-8)7-14(15,16)17)5-12(21)19-3-4-24-6-11(19)13(22)23/h11H,3-7H2,1-2H3,(H,22,23)
InChIKeyDBKQNULIVIWXLO-UHFFFAOYSA-N
MW349.31 g/mol
LogP0.92
Rot. Bonds4

About 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid

4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid (PubChem CID 120521871) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid
PubChem CID120521871
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Name4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCOCC1C(=O)O
InChIInChI=1S/C14H18F3N3O4/c1-8-10(9(2)20(18-8)7-14(15,16)17)5-12(21)19-3-4-24-6-11(19)13(22)23/h11H,3-7H2,1-2H3,(H,22,23)
InChIKeyDBKQNULIVIWXLO-UHFFFAOYSA-N
XLogP0.92
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid (CID 120521871) is 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCOCC1C(=O)O.
What is the InChIKey of 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid?
The InChIKey is DBKQNULIVIWXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-8-10(9(2)20(18-8)7-14(15,16)17)5-12(21)19-3-4-24-6-11(19)13(22)23/h11H,3-7H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid?
4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid has a molecular weight of 349.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 120521871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).