2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol

C8H11BrN4O3S — CID 163359028

IUPAC2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1NCCO
InChIInChI=1S/C8H11BrN4O3S/c9-7-6(13(15)16)8(10-1-2-14)12(11-7)5-3-17-4-5/h5,10,14H,1-4H2
InChIKeyGORBABKLRMVIOH-UHFFFAOYSA-N
MW323.17 g/mol
LogP1.25
Rot. Bonds5

About 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol

2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol (PubChem CID 163359028) has the molecular formula C8H11BrN4O3S and a molecular weight of 323.17 g/mol. Its IUPAC name is 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol
PubChem CID163359028
Molecular FormulaC8H11BrN4O3S
Molecular Weight323.17 g/mol
Exact Mass321.97
IUPAC Name2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1NCCO
InChIInChI=1S/C8H11BrN4O3S/c9-7-6(13(15)16)8(10-1-2-14)12(11-7)5-3-17-4-5/h5,10,14H,1-4H2
InChIKeyGORBABKLRMVIOH-UHFFFAOYSA-N
XLogP1.25
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol?
The IUPAC name of 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol (CID 163359028) is 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol.
What is the SMILES notation for 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol?
The canonical SMILES for 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol is O=[N+]([O-])c1c(Br)nn(C2CSC2)c1NCCO.
What is the InChIKey of 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol?
The InChIKey is GORBABKLRMVIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O3S/c9-7-6(13(15)16)8(10-1-2-14)12(11-7)5-3-17-4-5/h5,10,14H,1-4H2.
What are the key properties of 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol?
2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol has a molecular weight of 323.17 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]amino]ethanol is sourced from PubChem (CID 163359028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).