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

C5H4BrClN2O2 — CID 83824721

IUPAC3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid
SMILESCn1nc(Br)c(C(=O)O)c1Cl
InChIInChI=1S/C5H4BrClN2O2/c1-9-4(7)2(5(10)11)3(6)8-9/h1H3,(H,10,11)
InChIKeySUEHAMYYAUTFBF-UHFFFAOYSA-N
MW239.46 g/mol
LogP1.53
Rot. Bonds1

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

3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid (PubChem CID 83824721) has the molecular formula C5H4BrClN2O2 and a molecular weight of 239.46 g/mol. Its IUPAC name is 3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid
PubChem CID83824721
Molecular FormulaC5H4BrClN2O2
Molecular Weight239.46 g/mol
Exact Mass237.91
IUPAC Name3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid
SMILESCn1nc(Br)c(C(=O)O)c1Cl
InChIInChI=1S/C5H4BrClN2O2/c1-9-4(7)2(5(10)11)3(6)8-9/h1H3,(H,10,11)
InChIKeySUEHAMYYAUTFBF-UHFFFAOYSA-N
XLogP1.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid (CID 83824721) is 3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid is Cn1nc(Br)c(C(=O)O)c1Cl.
What is the InChIKey of 3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid?
The InChIKey is SUEHAMYYAUTFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrClN2O2/c1-9-4(7)2(5(10)11)3(6)8-9/h1H3,(H,10,11).
What are the key properties of 3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid?
3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid has a molecular weight of 239.46 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 83824721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).