sodium 1-methyl-3-nitropyrazole-4-sulfinate

C4H4N3NaO4S — CID 165455218

IUPACsodium 1-methyl-3-nitropyrazole-4-sulfinate
SMILESCn1cc(S(=O)[O-])c([N+](=O)[O-])n1.[Na+]
InChIInChI=1S/C4H5N3O4S.Na/c1-6-2-3(12(10)11)4(5-6)7(8)9;/h2H,1H3,(H,10,11);/q;+1/p-1
InChIKeyCOYQDLXCGALQIM-UHFFFAOYSA-M
MW213.15 g/mol
LogP-3.43
Rot. Bonds2

About sodium 1-methyl-3-nitropyrazole-4-sulfinate

sodium 1-methyl-3-nitropyrazole-4-sulfinate (PubChem CID 165455218) has the molecular formula C4H4N3NaO4S and a molecular weight of 213.15 g/mol. Its IUPAC name is sodium 1-methyl-3-nitropyrazole-4-sulfinate.

Molecular Properties

Compound Namesodium 1-methyl-3-nitropyrazole-4-sulfinate
PubChem CID165455218
Molecular FormulaC4H4N3NaO4S
Molecular Weight213.15 g/mol
Exact Mass212.98
IUPAC Namesodium 1-methyl-3-nitropyrazole-4-sulfinate
SMILESCn1cc(S(=O)[O-])c([N+](=O)[O-])n1.[Na+]
InChIInChI=1S/C4H5N3O4S.Na/c1-6-2-3(12(10)11)4(5-6)7(8)9;/h2H,1H3,(H,10,11);/q;+1/p-1
InChIKeyCOYQDLXCGALQIM-UHFFFAOYSA-M
XLogP-3.43
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 5-3.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-methyl-3-nitropyrazole-4-sulfinate?
The IUPAC name of sodium 1-methyl-3-nitropyrazole-4-sulfinate (CID 165455218) is sodium 1-methyl-3-nitropyrazole-4-sulfinate.
What is the SMILES notation for sodium 1-methyl-3-nitropyrazole-4-sulfinate?
The canonical SMILES for sodium 1-methyl-3-nitropyrazole-4-sulfinate is Cn1cc(S(=O)[O-])c([N+](=O)[O-])n1.[Na+].
What is the InChIKey of sodium 1-methyl-3-nitropyrazole-4-sulfinate?
The InChIKey is COYQDLXCGALQIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5N3O4S.Na/c1-6-2-3(12(10)11)4(5-6)7(8)9;/h2H,1H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 1-methyl-3-nitropyrazole-4-sulfinate?
sodium 1-methyl-3-nitropyrazole-4-sulfinate has a molecular weight of 213.15 g/mol, XLogP of -3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methyl-3-nitropyrazole-4-sulfinate is sourced from PubChem (CID 165455218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).