2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid

C13H13BrN2O3S — CID 103013349

IUPAC2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
SMILESCn1nccc1CCS(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H13BrN2O3S/c1-16-9(4-6-15-16)5-7-20(19)10-2-3-12(14)11(8-10)13(17)18/h2-4,6,8H,5,7H2,1H3,(H,17,18)
InChIKeyDNTYSQQVMKTNAH-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.23
Rot. Bonds5

About 2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid

2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid (PubChem CID 103013349) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
PubChem CID103013349
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
SMILESCn1nccc1CCS(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H13BrN2O3S/c1-16-9(4-6-15-16)5-7-20(19)10-2-3-12(14)11(8-10)13(17)18/h2-4,6,8H,5,7H2,1H3,(H,17,18)
InChIKeyDNTYSQQVMKTNAH-UHFFFAOYSA-N
XLogP2.23
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013353
4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013347
2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 114015206
2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
CID 103411648
5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid
CID 103003681
2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
CID 113371569
3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
CID 103002882
3-amino-4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 103004100
4-methoxy-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
CID 102999412
3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline
CID 103020512
2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid
CID 103002790
methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate
CID 103013336

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid?
The IUPAC name of 2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid (CID 103013349) is 2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid is Cn1nccc1CCS(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid?
The InChIKey is DNTYSQQVMKTNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-16-9(4-6-15-16)5-7-20(19)10-2-3-12(14)11(8-10)13(17)18/h2-4,6,8H,5,7H2,1H3,(H,17,18).
What are the key properties of 2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid?
2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid has a molecular weight of 357.23 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid is sourced from PubChem (CID 103013349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).