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

C11H16BrN5O2S — CID 169224060

IUPAC1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-4-methylpiperazine
SMILESCN1CCN(c2c([N+](=O)[O-])c(Br)nn2C2CSC2)CC1
InChIInChI=1S/C11H16BrN5O2S/c1-14-2-4-15(5-3-14)11-9(17(18)19)10(12)13-16(11)8-6-20-7-8/h8H,2-7H2,1H3
InChIKeyCREBGPUZFGRYAI-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.59
Rot. Bonds3

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

1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-4-methylpiperazine (PubChem CID 169224060) has the molecular formula C11H16BrN5O2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-4-methylpiperazine
PubChem CID169224060
Molecular FormulaC11H16BrN5O2S
Molecular Weight362.25 g/mol
Exact Mass361.02
IUPAC Name1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-4-methylpiperazine
SMILESCN1CCN(c2c([N+](=O)[O-])c(Br)nn2C2CSC2)CC1
InChIInChI=1S/C11H16BrN5O2S/c1-14-2-4-15(5-3-14)11-9(17(18)19)10(12)13-16(11)8-6-20-7-8/h8H,2-7H2,1H3
InChIKeyCREBGPUZFGRYAI-UHFFFAOYSA-N
XLogP1.59
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
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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Related Compounds

3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-5-(pyrrolidin-1-yl)-1h-pyrazole
CID 169224057
1-[3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-1h-pyrazol-5-yl]piperazine
CID 169224059
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
4-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-morpholine
CID 172636131
2-{[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-(2-hydroxyethyl)amino}ethanol
CID 172636140
3-Bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole
CID 58980433
1-[3-Bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane
CID 171573697

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-4-methylpiperazine?
The IUPAC name of 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-4-methylpiperazine (CID 169224060) is 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-4-methylpiperazine?
The canonical SMILES for 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-4-methylpiperazine is CN1CCN(c2c([N+](=O)[O-])c(Br)nn2C2CSC2)CC1.
What is the InChIKey of 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-4-methylpiperazine?
The InChIKey is CREBGPUZFGRYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5O2S/c1-14-2-4-15(5-3-14)11-9(17(18)19)10(12)13-16(11)8-6-20-7-8/h8H,2-7H2,1H3.
What are the key properties of 1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-4-methylpiperazine?
1-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]-4-methylpiperazine has a molecular weight of 362.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 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]-4-methylpiperazine is sourced from PubChem (CID 169224060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).