3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide

C10H14BrN5O4S — CID 169224059

IUPAC3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide
SMILESO=[N+]([O-])c1c(Br)nn(C2CS(=O)(=O)C2)c1N1CCNCC1
InChIInChI=1S/C10H14BrN5O4S/c11-9-8(16(17)18)10(14-3-1-12-2-4-14)15(13-9)7-5-21(19,20)6-7/h7,12H,1-6H2
InChIKeyULZFZIJWTSHUSS-UHFFFAOYSA-N
MW380.22 g/mol
LogP-0.07
Rot. Bonds3

About 3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide

3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide (PubChem CID 169224059) has the molecular formula C10H14BrN5O4S and a molecular weight of 380.22 g/mol. Its IUPAC name is 3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide
PubChem CID169224059
Molecular FormulaC10H14BrN5O4S
Molecular Weight380.22 g/mol
Exact Mass378.99
IUPAC Name3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide
SMILESO=[N+]([O-])c1c(Br)nn(C2CS(=O)(=O)C2)c1N1CCNCC1
InChIInChI=1S/C10H14BrN5O4S/c11-9-8(16(17)18)10(14-3-1-12-2-4-14)15(13-9)7-5-21(19,20)6-7/h7,12H,1-6H2
InChIKeyULZFZIJWTSHUSS-UHFFFAOYSA-N
XLogP-0.07
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
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-N-cyclohexyl-1h-pyrazol-5-amine
CID 169224056
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-1-(thietan-3-yl)-N-cyclohexyl-1h-pyrazol-5-amine
CID 171573698
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
4-[3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-1h-pyrazol-5-yl]morpholine
CID 169502465
3-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate
CID 23158419
4-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid
CID 23158421
4-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid
CID 23158426
3-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate
CID 87456506

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide?
The IUPAC name of 3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide (CID 169224059) is 3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide.
What is the SMILES notation for 3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide?
The canonical SMILES for 3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide is O=[N+]([O-])c1c(Br)nn(C2CS(=O)(=O)C2)c1N1CCNCC1.
What is the InChIKey of 3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide?
The InChIKey is ULZFZIJWTSHUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5O4S/c11-9-8(16(17)18)10(14-3-1-12-2-4-14)15(13-9)7-5-21(19,20)6-7/h7,12H,1-6H2.
What are the key properties of 3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide?
3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide has a molecular weight of 380.22 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-nitro-5-piperazin-1-ylpyrazol-1-yl)thietane 1,1-dioxide is sourced from PubChem (CID 169224059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).