4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine

C8H14BrN3O2S — CID 65093221

IUPAC4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine
SMILESCCS(=O)(=O)CCCn1cc(Br)c(N)n1
InChIInChI=1S/C8H14BrN3O2S/c1-2-15(13,14)5-3-4-12-6-7(9)8(10)11-12/h6H,2-5H2,1H3,(H2,10,11)
InChIKeyNGCFXFWEVBSBCY-UHFFFAOYSA-N
MW296.19 g/mol
LogP1.05
Rot. Bonds5

About 4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine

4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine (PubChem CID 65093221) has the molecular formula C8H14BrN3O2S and a molecular weight of 296.19 g/mol. Its IUPAC name is 4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine.

Molecular Properties

Compound Name4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine
PubChem CID65093221
Molecular FormulaC8H14BrN3O2S
Molecular Weight296.19 g/mol
Exact Mass295.00
IUPAC Name4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine
SMILESCCS(=O)(=O)CCCn1cc(Br)c(N)n1
InChIInChI=1S/C8H14BrN3O2S/c1-2-15(13,14)5-3-4-12-6-7(9)8(10)11-12/h6H,2-5H2,1H3,(H2,10,11)
InChIKeyNGCFXFWEVBSBCY-UHFFFAOYSA-N
XLogP1.05
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine?
The IUPAC name of 4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine (CID 65093221) is 4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine.
What is the SMILES notation for 4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine?
The canonical SMILES for 4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine is CCS(=O)(=O)CCCn1cc(Br)c(N)n1.
What is the InChIKey of 4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine?
The InChIKey is NGCFXFWEVBSBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O2S/c1-2-15(13,14)5-3-4-12-6-7(9)8(10)11-12/h6H,2-5H2,1H3,(H2,10,11).
What are the key properties of 4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine?
4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine has a molecular weight of 296.19 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine is sourced from PubChem (CID 65093221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).