2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid

C13H14BrN3O2S — CID 65349430

IUPAC2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1cc(SCC(=O)O)n(-c2ccc(Br)cn2)n1
InChIInChI=1S/C13H14BrN3O2S/c1-2-3-10-6-12(20-8-13(18)19)17(16-10)11-5-4-9(14)7-15-11/h4-7H,2-3,8H2,1H3,(H,18,19)
InChIKeyQZTPJHXZWTVSHO-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.16
Rot. Bonds6

About 2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid

2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid (PubChem CID 65349430) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
PubChem CID65349430
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1cc(SCC(=O)O)n(-c2ccc(Br)cn2)n1
InChIInChI=1S/C13H14BrN3O2S/c1-2-3-10-6-12(20-8-13(18)19)17(16-10)11-5-4-9(14)7-15-11/h4-7H,2-3,8H2,1H3,(H,18,19)
InChIKeyQZTPJHXZWTVSHO-UHFFFAOYSA-N
XLogP3.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid (CID 65349430) is 2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid is CCCc1cc(SCC(=O)O)n(-c2ccc(Br)cn2)n1.
What is the InChIKey of 2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The InChIKey is QZTPJHXZWTVSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c1-2-3-10-6-12(20-8-13(18)19)17(16-10)11-5-4-9(14)7-15-11/h4-7H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid has a molecular weight of 356.25 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 65349430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).