3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate

C11H17BrN4O5S — CID 87484980

IUPAC3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCn1nc(Br)c([N+](=O)[O-])c1N1CCCC1
InChIInChI=1S/C11H17BrN4O5S/c1-22(19,20)21-8-4-7-15-11(14-5-2-3-6-14)9(16(17)18)10(12)13-15/h2-8H2,1H3
InChIKeyXIUUQCCWFNZZHO-UHFFFAOYSA-N
MW397.25 g/mol
LogP1.52
Rot. Bonds7

About 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate

3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate (PubChem CID 87484980) has the molecular formula C11H17BrN4O5S and a molecular weight of 397.25 g/mol. Its IUPAC name is 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate
PubChem CID87484980
Molecular FormulaC11H17BrN4O5S
Molecular Weight397.25 g/mol
Exact Mass396.01
IUPAC Name3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCn1nc(Br)c([N+](=O)[O-])c1N1CCCC1
InChIInChI=1S/C11H17BrN4O5S/c1-22(19,20)21-8-4-7-15-11(14-5-2-3-6-14)9(16(17)18)10(12)13-15/h2-8H2,1H3
InChIKeyXIUUQCCWFNZZHO-UHFFFAOYSA-N
XLogP1.52
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 51.52
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate?
The IUPAC name of 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate (CID 87484980) is 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate.
What is the SMILES notation for 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate?
The canonical SMILES for 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate is CS(=O)(=O)OCCCn1nc(Br)c([N+](=O)[O-])c1N1CCCC1.
What is the InChIKey of 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate?
The InChIKey is XIUUQCCWFNZZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O5S/c1-22(19,20)21-8-4-7-15-11(14-5-2-3-6-14)9(16(17)18)10(12)13-15/h2-8H2,1H3.
What are the key properties of 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate?
3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate has a molecular weight of 397.25 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propyl methanesulfonate is sourced from PubChem (CID 87484980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).