4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid

C13H17F2N3O4 — CID 119216551

IUPAC4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCOCC1C(=O)O
InChIInChI=1S/C13H17F2N3O4/c1-7-9(8(2)18(16-7)13(14)15)5-11(19)17-3-4-22-6-10(17)12(20)21/h10,13H,3-6H2,1-2H3,(H,20,21)
InChIKeySNHUQSOWKKHUSK-UHFFFAOYSA-N
MW317.29 g/mol
LogP0.75
Rot. Bonds4

About 4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid

4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid (PubChem CID 119216551) has the molecular formula C13H17F2N3O4 and a molecular weight of 317.29 g/mol. Its IUPAC name is 4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid
PubChem CID119216551
Molecular FormulaC13H17F2N3O4
Molecular Weight317.29 g/mol
Exact Mass317.12
IUPAC Name4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCOCC1C(=O)O
InChIInChI=1S/C13H17F2N3O4/c1-7-9(8(2)18(16-7)13(14)15)5-11(19)17-3-4-22-6-10(17)12(20)21/h10,13H,3-6H2,1-2H3,(H,20,21)
InChIKeySNHUQSOWKKHUSK-UHFFFAOYSA-N
XLogP0.75
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid (CID 119216551) is 4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid is Cc1nn(C(F)F)c(C)c1CC(=O)N1CCOCC1C(=O)O.
What is the InChIKey of 4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid?
The InChIKey is SNHUQSOWKKHUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O4/c1-7-9(8(2)18(16-7)13(14)15)5-11(19)17-3-4-22-6-10(17)12(20)21/h10,13H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid?
4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 119216551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).