1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine

C10H14BrN5O2S — CID 171573702

IUPAC1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1N1CCNCC1
InChIInChI=1S/C10H14BrN5O2S/c11-9-8(16(17)18)10(14-3-1-12-2-4-14)15(13-9)7-5-19-6-7/h7,12H,1-6H2
InChIKeyIRWWZOXJTVDEQQ-UHFFFAOYSA-N
MW348.23 g/mol
LogP1.25
Rot. Bonds3

About 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine

1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine (PubChem CID 171573702) has the molecular formula C10H14BrN5O2S and a molecular weight of 348.23 g/mol. Its IUPAC name is 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine.

Molecular Properties

Compound Name1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine
PubChem CID171573702
Molecular FormulaC10H14BrN5O2S
Molecular Weight348.23 g/mol
Exact Mass347.01
IUPAC Name1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1N1CCNCC1
InChIInChI=1S/C10H14BrN5O2S/c11-9-8(16(17)18)10(14-3-1-12-2-4-14)15(13-9)7-5-19-6-7/h7,12H,1-6H2
InChIKeyIRWWZOXJTVDEQQ-UHFFFAOYSA-N
XLogP1.25
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
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 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine?
The IUPAC name of 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine (CID 171573702) is 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine.
What is the SMILES notation for 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine?
The canonical SMILES for 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine is O=[N+]([O-])c1c(Br)nn(C2CSC2)c1N1CCNCC1.
What is the InChIKey of 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine?
The InChIKey is IRWWZOXJTVDEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5O2S/c11-9-8(16(17)18)10(14-3-1-12-2-4-14)15(13-9)7-5-19-6-7/h7,12H,1-6H2.
What are the key properties of 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine?
1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine has a molecular weight of 348.23 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]piperazine is sourced from PubChem (CID 171573702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).