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

C10H15BrN4O4S — CID 172636140

IUPAC2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1N(CCO)CCO
InChIInChI=1S/C10H15BrN4O4S/c11-9-8(15(18)19)10(13(1-3-16)2-4-17)14(12-9)7-5-20-6-7/h7,16-17H,1-6H2
InChIKeyKNZBLFDTSDQTAQ-UHFFFAOYSA-N
MW367.23 g/mol
LogP0.63
Rot. Bonds7

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

2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 172636140) has the molecular formula C10H15BrN4O4S and a molecular weight of 367.23 g/mol. Its IUPAC name is 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID172636140
Molecular FormulaC10H15BrN4O4S
Molecular Weight367.23 g/mol
Exact Mass366.00
IUPAC Name2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1N(CCO)CCO
InChIInChI=1S/C10H15BrN4O4S/c11-9-8(15(18)19)10(13(1-3-16)2-4-17)14(12-9)7-5-20-6-7/h7,16-17H,1-6H2
InChIKeyKNZBLFDTSDQTAQ-UHFFFAOYSA-N
XLogP0.63
TPSA104.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-5-(pyrrolidin-1-yl)-1h-pyrazole
CID 169224057
1-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-4-methylpiperazine
CID 169224060
1-[3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-1h-pyrazol-5-yl]-4-methylpiperazine
CID 169502483
3-Bromo-4-nitro-5-(pyrrolidin-1-yl)-1-(thietan-3-yl)-1h-pyrazole
CID 171573701
1-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-piperazine
CID 171573702
2-{[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]amino}ethan-1-ol
CID 163359028
4-[3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-1h-pyrazol-5-yl]morpholine
CID 169502465
4-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-morpholine
CID 172636131
1-[5-bromo-2-(2-hydroxyethyl)-4-nitro-2H-pyrazol-3-yl]pyrrolidin-3-ol
CID 13007237
3-Bromo-1-(2'-hydroxyethyl)-5-(2'-hydroxyethyl)amino-4-nitropyrazole
CID 22918633
3-[3-Bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol
CID 68950310
1-[3-Bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane
CID 171573697

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol (CID 172636140) is 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol is O=[N+]([O-])c1c(Br)nn(C2CSC2)c1N(CCO)CCO.
What is the InChIKey of 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is KNZBLFDTSDQTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O4S/c11-9-8(15(18)19)10(13(1-3-16)2-4-17)14(12-9)7-5-20-6-7/h7,16-17H,1-6H2.
What are the key properties of 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 367.23 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 172636140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).