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

C11H17BrN4O5S — CID 23104186

IUPAC4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid
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)
InChIKeyWJBWKFDWSFMOQD-UHFFFAOYSA-N
MW397.25 g/mol
LogP1.82
Rot. Bonds7

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

4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid (PubChem CID 23104186) has the molecular formula C11H17BrN4O5S and a molecular weight of 397.25 g/mol. Its IUPAC name is 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid
PubChem CID23104186
Molecular FormulaC11H17BrN4O5S
Molecular Weight397.25 g/mol
Exact Mass396.01
IUPAC Name4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid
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)
InChIKeyWJBWKFDWSFMOQD-UHFFFAOYSA-N
XLogP1.82
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-4-methylpiperazine
CID 169502483
3-Bromo-4-nitro-5-(pyrrolidin-1-yl)-1-(thietan-3-yl)-1h-pyrazole
CID 171573701
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-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonate
CID 23104185
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-sulfonic acid?
The IUPAC name of 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid (CID 23104186) is 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is WJBWKFDWSFMOQD-UHFFFAOYSA-N. 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).
What are the key properties of 4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid?
4-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid has a molecular weight of 397.25 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-sulfonic acid is sourced from PubChem (CID 23104186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).