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

C11H18BrN3O2 — CID 55038757

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCc1nn(CC(NC(C)C)C(=O)O)c(C)c1Br
InChIInChI=1S/C11H18BrN3O2/c1-6(2)13-9(11(16)17)5-15-8(4)10(12)7(3)14-15/h6,9,13H,5H2,1-4H3,(H,16,17)
InChIKeyKMGNMAIMVJIALP-UHFFFAOYSA-N
MW304.19 g/mol
LogP1.71
Rot. Bonds5

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

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid (PubChem CID 55038757) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid
PubChem CID55038757
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCc1nn(CC(NC(C)C)C(=O)O)c(C)c1Br
InChIInChI=1S/C11H18BrN3O2/c1-6(2)13-9(11(16)17)5-15-8(4)10(12)7(3)14-15/h6,9,13H,5H2,1-4H3,(H,16,17)
InChIKeyKMGNMAIMVJIALP-UHFFFAOYSA-N
XLogP1.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 64581304
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
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)-2-methylpropanamide
CID 19564273
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid
CID 63039957
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(diethylamino)phenyl]-2-methylpropanamide
CID 19564213
(2R)-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propanoic acid
CID 7258416
(2R)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 7017609
2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 17024617
(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 39891789
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide
CID 19564301

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid (CID 55038757) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid is Cc1nn(CC(NC(C)C)C(=O)O)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is KMGNMAIMVJIALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-6(2)13-9(11(16)17)5-15-8(4)10(12)7(3)14-15/h6,9,13H,5H2,1-4H3,(H,16,17).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 304.19 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 55038757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).