5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid

C11H10BrN3O2S — CID 116630068

IUPAC5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CSc1ncccc1Br
InChIInChI=1S/C11H10BrN3O2S/c1-15-9(7(5-14-15)11(16)17)6-18-10-8(12)3-2-4-13-10/h2-5H,6H2,1H3,(H,16,17)
InChIKeyKBLFOLNXDXTTJW-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.57
Rot. Bonds4

About 5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid

5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630068) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630068
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CSc1ncccc1Br
InChIInChI=1S/C11H10BrN3O2S/c1-15-9(7(5-14-15)11(16)17)6-18-10-8(12)3-2-4-13-10/h2-5H,6H2,1H3,(H,16,17)
InChIKeyKBLFOLNXDXTTJW-UHFFFAOYSA-N
XLogP2.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122
4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973824
5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630108
1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
CID 116630073
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632519
5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116629893
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345
1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 166202894
5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630110
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629946
5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629806

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid (CID 116630068) is 5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CSc1ncccc1Br.
What is the InChIKey of 5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is KBLFOLNXDXTTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-15-9(7(5-14-15)11(16)17)6-18-10-8(12)3-2-4-13-10/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 328.19 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).