4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate

C11H16BrN4O5S- — CID 23104185

IUPAC4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate
SMILESO=[N+]([O-])c1c(Br)nn(CCCCS(=O)(=O)[O-])c1N1CCCC1
InChIInChI=1S/C11H17BrN4O5S/c12-10-9(16(17)18)11(14-5-1-2-6-14)15(13-10)7-3-4-8-22(19,20)21/h1-8H2,(H,19,20,21)/p-1
InChIKeyWJBWKFDWSFMOQD-UHFFFAOYSA-M
MW396.24 g/mol
LogP1.48
Rot. Bonds7

About 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate

4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate (PubChem CID 23104185) has the molecular formula C11H16BrN4O5S- and a molecular weight of 396.24 g/mol. Its IUPAC name is 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate
PubChem CID23104185
Molecular FormulaC11H16BrN4O5S-
Molecular Weight396.24 g/mol
Exact Mass395.00
IUPAC Name4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate
SMILESO=[N+]([O-])c1c(Br)nn(CCCCS(=O)(=O)[O-])c1N1CCCC1
InChIInChI=1S/C11H17BrN4O5S/c12-10-9(16(17)18)11(14-5-1-2-6-14)15(13-10)7-3-4-8-22(19,20)21/h1-8H2,(H,19,20,21)/p-1
InChIKeyWJBWKFDWSFMOQD-UHFFFAOYSA-M
XLogP1.48
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-5-(pyrrolidin-1-yl)-1-(thietan-3-yl)-1h-pyrazole
CID 171573701
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
3-Bromo-4-nitro-1-propyl-5-pyrrolidin-1-ylpyrazole
CID 71163274
3-(3-Bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate
CID 87484980
4-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate
CID 23158420
4-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate
CID 23158425

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate?
The IUPAC name of 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate (CID 23104185) is 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate?
The canonical SMILES for 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate is O=[N+]([O-])c1c(Br)nn(CCCCS(=O)(=O)[O-])c1N1CCCC1.
What is the InChIKey of 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate?
The InChIKey is WJBWKFDWSFMOQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17BrN4O5S/c12-10-9(16(17)18)11(14-5-1-2-6-14)15(13-10)7-3-4-8-22(19,20)21/h1-8H2,(H,19,20,21)/p-1.
What are the key properties of 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate?
4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate has a molecular weight of 396.24 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate is sourced from PubChem (CID 23104185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).