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5-(Bromomethyl)-1-tert-butylpyrazole-4-carboxylic acid

HCID 20224751
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Basic information

Standard SMILES
CC(C)(C)n1ncc(C(=O)O)c1CBr
InChIKey
LLRMSRLYASDBHW-UHFFFAOYSA-N
Molecular formula
C9H13BrN2O2
Average molar mass
261.12 g/mol

Names & identifiers

Preferred name
5-(Bromomethyl)-1-tert-butylpyrazole-4-carboxylic acid
IUPAC
5-(bromomethyl)-1-tert-butylpyrazole-4-carboxylic acid

Names & synonyms

SCHEMBL10365996

Database identifiers

PubChem CID
20224751

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
55.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
14
Formal charge
0
Complexity
227

Related reactions

2 records
New reaction record
HRID 695014 reaction equation
HRID 695014As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 952731 reaction equation
HRID 952731As productValidation data from https://doi.org/10.1039/C8SC04228D

Compound notes

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