4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine

C11H15BrN4O2S — CID 171573700

IUPAC4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1C1CCNCC1
InChIInChI=1S/C11H15BrN4O2S/c12-11-10(16(17)18)9(7-1-3-13-4-2-7)15(14-11)8-5-19-6-8/h7-8,13H,1-6H2
InChIKeySPJXTWMKLMKSAQ-UHFFFAOYSA-N
MW347.24 g/mol
LogP2.31
Rot. Bonds3

About 4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine

4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine (PubChem CID 171573700) has the molecular formula C11H15BrN4O2S and a molecular weight of 347.24 g/mol. Its IUPAC name is 4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine.

Molecular Properties

Compound Name4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine
PubChem CID171573700
Molecular FormulaC11H15BrN4O2S
Molecular Weight347.24 g/mol
Exact Mass346.01
IUPAC Name4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1C1CCNCC1
InChIInChI=1S/C11H15BrN4O2S/c12-11-10(16(17)18)9(7-1-3-13-4-2-7)15(14-11)8-5-19-6-8/h7-8,13H,1-6H2
InChIKeySPJXTWMKLMKSAQ-UHFFFAOYSA-N
XLogP2.31
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine
CID 127017354
4-(3-fluoro-4-nitrophenyl)piperidine
CID 83403967
4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine
CID 142515182
2-nitro-5-piperidin-4-ylpyridine
CID 118988934
1,3-dimethyl-4-nitro-N-pyrrolidin-3-ylpyrazol-5-amine
CID 62381165
3-ethyl-1-methyl-4-nitro-N-(piperidin-4-ylmethyl)pyrazol-5-amine
CID 66016615
4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine
CID 66017346
4-(3-methyl-4-nitropyrazol-1-yl)piperidine;hydrochloride
CID 172561235
1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine
CID 63870679
5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide
CID 175397290
4-[4-(4-bromothiophen-2-yl)-1-methylpyrazol-5-yl]piperidine
CID 84607127
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 120644378

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine?
The IUPAC name of 4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine (CID 171573700) is 4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine.
What is the SMILES notation for 4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine?
The canonical SMILES for 4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine is O=[N+]([O-])c1c(Br)nn(C2CSC2)c1C1CCNCC1.
What is the InChIKey of 4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine?
The InChIKey is SPJXTWMKLMKSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2S/c12-11-10(16(17)18)9(7-1-3-13-4-2-7)15(14-11)8-5-19-6-8/h7-8,13H,1-6H2.
What are the key properties of 4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine?
4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine has a molecular weight of 347.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine is sourced from PubChem (CID 171573700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).