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

C5H5BrN2O2 — CID 59679572

IUPAC5-bromo-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Br
InChIInChI=1S/C5H5BrN2O2/c1-8-4(6)3(2-7-8)5(9)10/h2H,1H3,(H,9,10)
InChIKeyNEWNBNRLTJOGAQ-UHFFFAOYSA-N
MW205.01 g/mol
LogP0.88
Rot. Bonds1

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

5-bromo-1-methylpyrazole-4-carboxylic acid (PubChem CID 59679572) has the molecular formula C5H5BrN2O2 and a molecular weight of 205.01 g/mol. Its IUPAC name is 5-bromo-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-methylpyrazole-4-carboxylic acid
PubChem CID59679572
Molecular FormulaC5H5BrN2O2
Molecular Weight205.01 g/mol
Exact Mass203.95
IUPAC Name5-bromo-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Br
InChIInChI=1S/C5H5BrN2O2/c1-8-4(6)3(2-7-8)5(9)10/h2H,1H3,(H,9,10)
InChIKeyNEWNBNRLTJOGAQ-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 5-bromo-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-bromo-1-methylpyrazole-4-carboxylic acid (CID 59679572) is 5-bromo-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-bromo-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-bromo-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1Br.
What is the InChIKey of 5-bromo-1-methylpyrazole-4-carboxylic acid?
The InChIKey is NEWNBNRLTJOGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O2/c1-8-4(6)3(2-7-8)5(9)10/h2H,1H3,(H,9,10).
What are the key properties of 5-bromo-1-methylpyrazole-4-carboxylic acid?
5-bromo-1-methylpyrazole-4-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 5-bromo-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 59679572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).