2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid

C12H11BrN2O2S — CID 62408754

IUPAC2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)n(-c2ccccc2Br)n1
InChIInChI=1S/C12H11BrN2O2S/c1-8-6-11(18-7-12(16)17)15(14-8)10-5-3-2-4-9(10)13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyCRJQMLHRWFBYMP-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.12
Rot. Bonds4

About 2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid

2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid (PubChem CID 62408754) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
PubChem CID62408754
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)n(-c2ccccc2Br)n1
InChIInChI=1S/C12H11BrN2O2S/c1-8-6-11(18-7-12(16)17)15(14-8)10-5-3-2-4-9(10)13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyCRJQMLHRWFBYMP-UHFFFAOYSA-N
XLogP3.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid (CID 62408754) is 2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid is Cc1cc(SCC(=O)O)n(-c2ccccc2Br)n1.
What is the InChIKey of 2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid?
The InChIKey is CRJQMLHRWFBYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-8-6-11(18-7-12(16)17)15(14-8)10-5-3-2-4-9(10)13/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid?
2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid has a molecular weight of 327.20 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid is sourced from PubChem (CID 62408754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).