2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid

C13H13BrN2O2S — CID 113371472

IUPAC2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid
SMILESCCn1cc(CSc2ccc(Br)c(C(=O)O)c2)cn1
InChIInChI=1S/C13H13BrN2O2S/c1-2-16-7-9(6-15-16)8-19-10-3-4-12(14)11(5-10)13(17)18/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyPBDMMTWTAXUOGR-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.66
Rot. Bonds5

About 2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid

2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid (PubChem CID 113371472) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid
PubChem CID113371472
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid
SMILESCCn1cc(CSc2ccc(Br)c(C(=O)O)c2)cn1
InChIInChI=1S/C13H13BrN2O2S/c1-2-16-7-9(6-15-16)8-19-10-3-4-12(14)11(5-10)13(17)18/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyPBDMMTWTAXUOGR-UHFFFAOYSA-N
XLogP3.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 55040990
1-(2-bromophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 62126241
2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
CID 114491473
2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid
CID 114222672
2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 113371512
2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid
CID 113371497
5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid
CID 114896196
1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965452
1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one
CID 62691716
2-[(1-ethylpyrazol-4-yl)methoxy]-4-methoxybenzoic acid
CID 62126311
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965431
2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide
CID 80979734

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid (CID 113371472) is 2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid is CCn1cc(CSc2ccc(Br)c(C(=O)O)c2)cn1.
What is the InChIKey of 2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid?
The InChIKey is PBDMMTWTAXUOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-2-16-7-9(6-15-16)8-19-10-3-4-12(14)11(5-10)13(17)18/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid?
2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid has a molecular weight of 341.23 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113371472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).