3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride

C7H7ClN4O6S — CID 82915515

IUPAC3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride
SMILESO=C1NCC(Cn2cc(S(=O)(=O)Cl)c([N+](=O)[O-])n2)O1
InChIInChI=1S/C7H7ClN4O6S/c8-19(16,17)5-3-11(10-6(5)12(14)15)2-4-1-9-7(13)18-4/h3-4H,1-2H2,(H,9,13)
InChIKeyWCDXRMBXFOEIRX-UHFFFAOYSA-N
MW310.68 g/mol
LogP-0.17
Rot. Bonds4

About 3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride

3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride (PubChem CID 82915515) has the molecular formula C7H7ClN4O6S and a molecular weight of 310.68 g/mol. Its IUPAC name is 3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride
PubChem CID82915515
Molecular FormulaC7H7ClN4O6S
Molecular Weight310.68 g/mol
Exact Mass309.98
IUPAC Name3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride
SMILESO=C1NCC(Cn2cc(S(=O)(=O)Cl)c([N+](=O)[O-])n2)O1
InChIInChI=1S/C7H7ClN4O6S/c8-19(16,17)5-3-11(10-6(5)12(14)15)2-4-1-9-7(13)18-4/h3-4H,1-2H2,(H,9,13)
InChIKeyWCDXRMBXFOEIRX-UHFFFAOYSA-N
XLogP-0.17
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.68
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride (CID 82915515) is 3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride is O=C1NCC(Cn2cc(S(=O)(=O)Cl)c([N+](=O)[O-])n2)O1.
What is the InChIKey of 3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride?
The InChIKey is WCDXRMBXFOEIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O6S/c8-19(16,17)5-3-11(10-6(5)12(14)15)2-4-1-9-7(13)18-4/h3-4H,1-2H2,(H,9,13).
What are the key properties of 3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride?
3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride has a molecular weight of 310.68 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82915515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).