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

C10H13BrN4O4S — CID 169224057

IUPAC3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide
SMILESO=[N+]([O-])c1c(Br)nn(C2CS(=O)(=O)C2)c1N1CCCC1
InChIInChI=1S/C10H13BrN4O4S/c11-9-8(15(16)17)10(13-3-1-2-4-13)14(12-9)7-5-20(18,19)6-7/h7H,1-6H2
InChIKeyIETHQSSVUVSLBX-UHFFFAOYSA-N
MW365.21 g/mol
LogP1.12
Rot. Bonds3

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

3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide (PubChem CID 169224057) has the molecular formula C10H13BrN4O4S and a molecular weight of 365.21 g/mol. Its IUPAC name is 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide
PubChem CID169224057
Molecular FormulaC10H13BrN4O4S
Molecular Weight365.21 g/mol
Exact Mass363.98
IUPAC Name3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide
SMILESO=[N+]([O-])c1c(Br)nn(C2CS(=O)(=O)C2)c1N1CCCC1
InChIInChI=1S/C10H13BrN4O4S/c11-9-8(15(16)17)10(13-3-1-2-4-13)14(12-9)7-5-20(18,19)6-7/h7H,1-6H2
InChIKeyIETHQSSVUVSLBX-UHFFFAOYSA-N
XLogP1.12
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 51.12
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-N-cyclohexyl-1h-pyrazol-5-amine
CID 169224056
1-[3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-1h-pyrazol-5-yl]piperazine
CID 169224059
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
4-[3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-1h-pyrazol-5-yl]morpholine
CID 169502465
2-{[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-(2-hydroxyethyl)amino}ethanol
CID 172636140
4-(3-Bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid
CID 23104186
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-Bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole
CID 58980433

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide?
The IUPAC name of 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide (CID 169224057) is 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide.
What is the SMILES notation for 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide?
The canonical SMILES for 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide is O=[N+]([O-])c1c(Br)nn(C2CS(=O)(=O)C2)c1N1CCCC1.
What is the InChIKey of 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide?
The InChIKey is IETHQSSVUVSLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O4S/c11-9-8(15(16)17)10(13-3-1-2-4-13)14(12-9)7-5-20(18,19)6-7/h7H,1-6H2.
What are the key properties of 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide?
3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide has a molecular weight of 365.21 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)thietane 1,1-dioxide is sourced from PubChem (CID 169224057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).