2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid

C10H14BrN3O3 — CID 64581304

IUPAC2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1nc(C)c(Br)c1C)C(=O)O
InChIInChI=1S/C10H14BrN3O3/c1-5-9(11)6(2)14(13-5)4-8(10(16)17)12-7(3)15/h8H,4H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyJFGVAFTWOQXABX-UHFFFAOYSA-N
MW304.14 g/mol
LogP0.85
Rot. Bonds4

About 2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid

2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid (PubChem CID 64581304) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is 2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
PubChem CID64581304
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Name2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1nc(C)c(Br)c1C)C(=O)O
InChIInChI=1S/C10H14BrN3O3/c1-5-9(11)6(2)14(13-5)4-8(10(16)17)12-7(3)15/h8H,4H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyJFGVAFTWOQXABX-UHFFFAOYSA-N
XLogP0.85
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid
CID 55038757
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495511
(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,2-dimethylpropanamide
CID 39854755
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid
CID 63039957
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)-2-methylpropanamide
CID 19564273
2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 106548377
2-acetamido-3-(3-methylpyrazol-1-yl)propanoic acid
CID 64582293
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898
(2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid
CID 744346
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide
CID 19564301
(2R)-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propanoic acid
CID 7258416
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol
CID 115475694

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid (CID 64581304) is 2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid is CC(=O)NC(Cn1nc(C)c(Br)c1C)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid?
The InChIKey is JFGVAFTWOQXABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c1-5-9(11)6(2)14(13-5)4-8(10(16)17)12-7(3)15/h8H,4H2,1-3H3,(H,12,15)(H,16,17).
What are the key properties of 2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid?
2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid has a molecular weight of 304.14 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid is sourced from PubChem (CID 64581304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).