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

C13H19F2N3O3 — CID 86779689

IUPAC3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H19F2N3O3/c1-7-9(8(2)18(17-7)12(14)15)5-10(19)16-6-13(3,4)11(20)21/h12H,5-6H2,1-4H3,(H,16,19)(H,20,21)
InChIKeyVUWBWXKDUJRXNH-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.66
Rot. Bonds6

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

3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 86779689) has the molecular formula C13H19F2N3O3 and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid
PubChem CID86779689
Molecular FormulaC13H19F2N3O3
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H19F2N3O3/c1-7-9(8(2)18(17-7)12(14)15)5-10(19)16-6-13(3,4)11(20)21/h12H,5-6H2,1-4H3,(H,16,19)(H,20,21)
InChIKeyVUWBWXKDUJRXNH-UHFFFAOYSA-N
XLogP1.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
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]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid (CID 86779689) is 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid is Cc1nn(C(F)F)c(C)c1CC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is VUWBWXKDUJRXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O3/c1-7-9(8(2)18(17-7)12(14)15)5-10(19)16-6-13(3,4)11(20)21/h12H,5-6H2,1-4H3,(H,16,19)(H,20,21).
What are the key properties of 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 303.31 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 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]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 86779689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).