sodium 3-ethyl-1-methylpyrazole-4-sulfinate

C6H9N2NaO2S — CID 165450503

IUPACsodium 3-ethyl-1-methylpyrazole-4-sulfinate
SMILESCCc1nn(C)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C6H10N2O2S.Na/c1-3-5-6(11(9)10)4-8(2)7-5;/h4H,3H2,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyLOIRHPMGLFRHBM-UHFFFAOYSA-M
MW196.21 g/mol
LogP-2.78
Rot. Bonds2

About sodium 3-ethyl-1-methylpyrazole-4-sulfinate

sodium 3-ethyl-1-methylpyrazole-4-sulfinate (PubChem CID 165450503) has the molecular formula C6H9N2NaO2S and a molecular weight of 196.21 g/mol. Its IUPAC name is sodium 3-ethyl-1-methylpyrazole-4-sulfinate.

Molecular Properties

Compound Namesodium 3-ethyl-1-methylpyrazole-4-sulfinate
PubChem CID165450503
Molecular FormulaC6H9N2NaO2S
Molecular Weight196.21 g/mol
Exact Mass196.03
IUPAC Namesodium 3-ethyl-1-methylpyrazole-4-sulfinate
SMILESCCc1nn(C)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C6H10N2O2S.Na/c1-3-5-6(11(9)10)4-8(2)7-5;/h4H,3H2,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyLOIRHPMGLFRHBM-UHFFFAOYSA-M
XLogP-2.78
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-2.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sodium 1-methyl-3-nitropyrazole-4-sulfinate
CID 165455218
(3-ethyl-1-methylpyrazol-4-yl)hydrazine
CID 107462607
(3-ethyl-1-methylpyrazol-4-yl)-(1-methylpyrazol-4-yl)methanone
CID 102811630
1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one
CID 102811784
4-(difluoromethyl)-3-ethyl-1-methylpyrazole;ethane
CID 165139530
2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-N-methylacetamide
CID 107462767
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]formamide
CID 112672097
(3-ethyl-1-methylpyrazol-4-yl)-(1-methylimidazol-2-yl)methanone
CID 102811727
3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole
CID 112670813
3-ethyl-1-methyl-4-(4-methylphenyl)pyrazole
CID 70791517
N-(2,2-dimethylpropyl)-3-ethyl-1-methylpyrazol-4-amine
CID 115898031
2-ethoxy-1-(3-ethyl-1-methylpyrazol-4-yl)ethanone
CID 102811790

Frequently Asked Questions

What is the IUPAC name of sodium 3-ethyl-1-methylpyrazole-4-sulfinate?
The IUPAC name of sodium 3-ethyl-1-methylpyrazole-4-sulfinate (CID 165450503) is sodium 3-ethyl-1-methylpyrazole-4-sulfinate.
What is the SMILES notation for sodium 3-ethyl-1-methylpyrazole-4-sulfinate?
The canonical SMILES for sodium 3-ethyl-1-methylpyrazole-4-sulfinate is CCc1nn(C)cc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 3-ethyl-1-methylpyrazole-4-sulfinate?
The InChIKey is LOIRHPMGLFRHBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10N2O2S.Na/c1-3-5-6(11(9)10)4-8(2)7-5;/h4H,3H2,1-2H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3-ethyl-1-methylpyrazole-4-sulfinate?
sodium 3-ethyl-1-methylpyrazole-4-sulfinate has a molecular weight of 196.21 g/mol, XLogP of -2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethyl-1-methylpyrazole-4-sulfinate is sourced from PubChem (CID 165450503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).