4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid

C8H11BrN2O2S — CID 83867096

IUPAC4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCSc1nn(C(C)C)c(C(=O)O)c1Br
InChIInChI=1S/C8H11BrN2O2S/c1-4(2)11-6(8(12)13)5(9)7(10-11)14-3/h4H,1-3H3,(H,12,13)
InChIKeyWHKPMQAMLMCUPQ-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.65
Rot. Bonds3

About 4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid

4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 83867096) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is 4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID83867096
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Name4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCSc1nn(C(C)C)c(C(=O)O)c1Br
InChIInChI=1S/C8H11BrN2O2S/c1-4(2)11-6(8(12)13)5(9)7(10-11)14-3/h4H,1-3H3,(H,12,13)
InChIKeyWHKPMQAMLMCUPQ-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 58356341
5-bromo-2-propan-2-ylindazole-3-carboxylic acid
CID 84730622
3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid
CID 19391213
3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid
CID 131449574
4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid
CID 116858360
3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 86207988
4-bromo-3-methylsulfanyl-1,2-oxazole-5-carboxylic acid
CID 83867110
5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117246764
4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 116858369
4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid
CID 28842011
5,5-dimethyl-2-propan-2-yl-6,7-dihydro-4H-indazole-3-carboxylic acid
CID 130240334
2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 17024617

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid (CID 83867096) is 4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid is CSc1nn(C(C)C)c(C(=O)O)c1Br.
What is the InChIKey of 4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is WHKPMQAMLMCUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c1-4(2)11-6(8(12)13)5(9)7(10-11)14-3/h4H,1-3H3,(H,12,13).
What are the key properties of 4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid?
4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 279.16 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 83867096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).