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

C5H5BrN2O2 — CID 673686

IUPAC4-bromo-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(Br)c1C(=O)O
InChIInChI=1S/C5H5BrN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10)
InChIKeyYXIJCAVZGBGUKM-UHFFFAOYSA-N
MW205.01 g/mol
LogP0.88
Rot. Bonds1

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

4-bromo-1-methylpyrazole-5-carboxylic acid (PubChem CID 673686) has the molecular formula C5H5BrN2O2 and a molecular weight of 205.01 g/mol. Its IUPAC name is 4-bromo-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-methylpyrazole-5-carboxylic acid
PubChem CID673686
Molecular FormulaC5H5BrN2O2
Molecular Weight205.01 g/mol
Exact Mass203.95
IUPAC Name4-bromo-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(Br)c1C(=O)O
InChIInChI=1S/C5H5BrN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10)
InChIKeyYXIJCAVZGBGUKM-UHFFFAOYSA-N
XLogP0.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1-methylpyrazole-5-carboxylic acid (CID 673686) is 4-bromo-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1-methylpyrazole-5-carboxylic acid is Cn1ncc(Br)c1C(=O)O.
What is the InChIKey of 4-bromo-1-methylpyrazole-5-carboxylic acid?
The InChIKey is YXIJCAVZGBGUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10).
What are the key properties of 4-bromo-1-methylpyrazole-5-carboxylic acid?
4-bromo-1-methylpyrazole-5-carboxylic acid has a molecular weight of 205.01 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 673686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).