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

C12H17F2N3O3 — CID 86779671

IUPAC3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H17F2N3O3/c1-7-9(8(2)17(15-7)12(13)14)6-10(18)16(3)5-4-11(19)20/h12H,4-6H2,1-3H3,(H,19,20)
InChIKeyFZNJQBPYAGDHJS-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.37
Rot. Bonds6

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

3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid (PubChem CID 86779671) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid
PubChem CID86779671
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H17F2N3O3/c1-7-9(8(2)17(15-7)12(13)14)6-10(18)16(3)5-4-11(19)20/h12H,4-6H2,1-3H3,(H,19,20)
InChIKeyFZNJQBPYAGDHJS-UHFFFAOYSA-N
XLogP1.37
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid (CID 86779671) is 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid is Cc1nn(C(F)F)c(C)c1CC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid?
The InChIKey is FZNJQBPYAGDHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c1-7-9(8(2)17(15-7)12(13)14)6-10(18)16(3)5-4-11(19)20/h12H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid?
3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid has a molecular weight of 289.28 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 86779671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).