3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid

C6H6BrN3O3 — CID 69151931

IUPAC3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid
SMILESCC(=O)Nc1n[nH]c(C(=O)O)c1Br
InChIInChI=1S/C6H6BrN3O3/c1-2(11)8-5-3(7)4(6(12)13)9-10-5/h1H3,(H,12,13)(H2,8,9,10,11)
InChIKeyYLQOHVNWNDOMIF-UHFFFAOYSA-N
MW248.04 g/mol
LogP0.83
Rot. Bonds2

About 3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid

3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid (PubChem CID 69151931) has the molecular formula C6H6BrN3O3 and a molecular weight of 248.04 g/mol. Its IUPAC name is 3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid
PubChem CID69151931
Molecular FormulaC6H6BrN3O3
Molecular Weight248.04 g/mol
Exact Mass246.96
IUPAC Name3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid
SMILESCC(=O)Nc1n[nH]c(C(=O)O)c1Br
InChIInChI=1S/C6H6BrN3O3/c1-2(11)8-5-3(7)4(6(12)13)9-10-5/h1H3,(H,12,13)(H2,8,9,10,11)
InChIKeyYLQOHVNWNDOMIF-UHFFFAOYSA-N
XLogP0.83
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.04
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid (CID 69151931) is 3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid is CC(=O)Nc1n[nH]c(C(=O)O)c1Br.
What is the InChIKey of 3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid?
The InChIKey is YLQOHVNWNDOMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3O3/c1-2(11)8-5-3(7)4(6(12)13)9-10-5/h1H3,(H,12,13)(H2,8,9,10,11).
What are the key properties of 3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid?
3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid has a molecular weight of 248.04 g/mol, XLogP of 0.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 69151931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).