methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate

C12H17F2N3O3 — CID 48653643

IUPACmethyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Cc1c(C)nn(C(F)F)c1C
InChIInChI=1S/C12H17F2N3O3/c1-6-9(8(3)17(16-6)12(13)14)5-10(18)15-7(2)11(19)20-4/h7,12H,5H2,1-4H3,(H,15,18)/t7-/m0/s1
InChIKeyZPWGZNRKJHQKTE-ZETCQYMHSA-N
MW289.28 g/mol
LogP1.12
Rot. Bonds5

About methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate

methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate (PubChem CID 48653643) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate
PubChem CID48653643
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Namemethyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Cc1c(C)nn(C(F)F)c1C
InChIInChI=1S/C12H17F2N3O3/c1-6-9(8(3)17(16-6)12(13)14)5-10(18)15-7(2)11(19)20-4/h7,12H,5H2,1-4H3,(H,15,18)/t7-/m0/s1
InChIKeyZPWGZNRKJHQKTE-ZETCQYMHSA-N
XLogP1.12
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate (CID 48653643) is methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)Cc1c(C)nn(C(F)F)c1C.
What is the InChIKey of methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate?
The InChIKey is ZPWGZNRKJHQKTE-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c1-6-9(8(3)17(16-6)12(13)14)5-10(18)15-7(2)11(19)20-4/h7,12H,5H2,1-4H3,(H,15,18)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate?
methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate has a molecular weight of 289.28 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate is sourced from PubChem (CID 48653643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).