3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid

C13H9BrN2O2S — CID 116858448

IUPAC3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2csc3ccccc23)c(Br)c1C(=O)O
InChIInChI=1S/C13H9BrN2O2S/c1-16-12(13(17)18)10(14)11(15-16)8-6-19-9-5-3-2-4-7(8)9/h2-6H,1H3,(H,17,18)
InChIKeyYCYPNPQZEIYGSI-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.76
Rot. Bonds2

About 3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid

3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid (PubChem CID 116858448) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid
PubChem CID116858448
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2csc3ccccc23)c(Br)c1C(=O)O
InChIInChI=1S/C13H9BrN2O2S/c1-16-12(13(17)18)10(14)11(15-16)8-6-19-9-5-3-2-4-7(8)9/h2-6H,1H3,(H,17,18)
InChIKeyYCYPNPQZEIYGSI-UHFFFAOYSA-N
XLogP3.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(1-benzothiophen-3-yl)-4-bromo-2-methylpyrazol-3-yl]methanamine
CID 84604894
2-[3-(1-benzothiophen-3-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179955
3-(2-bromophenyl)-4-chloro-1-methylpyrazole-5-carboxylic acid
CID 116858469
5-(1-benzothiophen-3-yl)furan-2-carboxylic acid
CID 4189591
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
4-bromo-3-methoxy-1-methylpyrazole-5-carboxylic acid
CID 83867120
methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate
CID 106510313
3-(2-bromophenyl)-1-benzothiophene
CID 134529579
4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 116858289
2-(1-benzothiophen-3-yl)-1-methylpyrrole
CID 134861873
2-(1-benzothiophen-3-yl)-5-bromo-6-methylpyrimidin-4-amine
CID 66303207
2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one
CID 66311722

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid (CID 116858448) is 3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid is Cn1nc(-c2csc3ccccc23)c(Br)c1C(=O)O.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid?
The InChIKey is YCYPNPQZEIYGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c1-16-12(13(17)18)10(14)11(15-16)8-6-19-9-5-3-2-4-7(8)9/h2-6H,1H3,(H,17,18).
What are the key properties of 3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid?
3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid has a molecular weight of 337.20 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-4-bromo-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 116858448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).