2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid

C6H8BrN3O2 — CID 63277505

IUPAC2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid
SMILESCc1nn(CC(=O)O)c(N)c1Br
InChIInChI=1S/C6H8BrN3O2/c1-3-5(7)6(8)10(9-3)2-4(11)12/h2,8H2,1H3,(H,11,12)
InChIKeyHJASJSJEDVWXPG-UHFFFAOYSA-N
MW234.05 g/mol
LogP0.62
Rot. Bonds2

About 2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid

2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid (PubChem CID 63277505) has the molecular formula C6H8BrN3O2 and a molecular weight of 234.05 g/mol. Its IUPAC name is 2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid
PubChem CID63277505
Molecular FormulaC6H8BrN3O2
Molecular Weight234.05 g/mol
Exact Mass232.98
IUPAC Name2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid
SMILESCc1nn(CC(=O)O)c(N)c1Br
InChIInChI=1S/C6H8BrN3O2/c1-3-5(7)6(8)10(9-3)2-4(11)12/h2,8H2,1H3,(H,11,12)
InChIKeyHJASJSJEDVWXPG-UHFFFAOYSA-N
XLogP0.62
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid?
The IUPAC name of 2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid (CID 63277505) is 2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid is Cc1nn(CC(=O)O)c(N)c1Br.
What is the InChIKey of 2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid?
The InChIKey is HJASJSJEDVWXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O2/c1-3-5(7)6(8)10(9-3)2-4(11)12/h2,8H2,1H3,(H,11,12).
What are the key properties of 2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid?
2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid has a molecular weight of 234.05 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-bromo-3-methylpyrazol-1-yl)acetic acid is sourced from PubChem (CID 63277505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).