4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid

C5H6BrN3O2 — CID 142751988

IUPAC4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(Br)c(N)c1C(=O)O
InChIInChI=1S/C5H6BrN3O2/c1-9-3(5(10)11)2(7)4(6)8-9/h7H2,1H3,(H,10,11)
InChIKeyOYJKSHUWPURMSS-UHFFFAOYSA-N
MW220.03 g/mol
LogP0.46
Rot. Bonds1

About 4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid

4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid (PubChem CID 142751988) has the molecular formula C5H6BrN3O2 and a molecular weight of 220.03 g/mol. Its IUPAC name is 4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid
PubChem CID142751988
Molecular FormulaC5H6BrN3O2
Molecular Weight220.03 g/mol
Exact Mass218.96
IUPAC Name4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(Br)c(N)c1C(=O)O
InChIInChI=1S/C5H6BrN3O2/c1-9-3(5(10)11)2(7)4(6)8-9/h7H2,1H3,(H,10,11)
InChIKeyOYJKSHUWPURMSS-UHFFFAOYSA-N
XLogP0.46
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid (CID 142751988) is 4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid is Cn1nc(Br)c(N)c1C(=O)O.
What is the InChIKey of 4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid?
The InChIKey is OYJKSHUWPURMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O2/c1-9-3(5(10)11)2(7)4(6)8-9/h7H2,1H3,(H,10,11).
What are the key properties of 4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid?
4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid has a molecular weight of 220.03 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 142751988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).