sodium (1-methylpyrazol-3-yl)methanesulfinate

C5H7N2NaO2S — CID 165454424

IUPACsodium (1-methylpyrazol-3-yl)methanesulfinate
SMILESCn1ccc(CS(=O)[O-])n1.[Na+]
InChIInChI=1S/C5H8N2O2S.Na/c1-7-3-2-5(6-7)4-10(8)9;/h2-3H,4H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyMXQDTJDWGQRRJN-UHFFFAOYSA-M
MW182.18 g/mol
LogP-3.20
Rot. Bonds2

About sodium (1-methylpyrazol-3-yl)methanesulfinate

sodium (1-methylpyrazol-3-yl)methanesulfinate (PubChem CID 165454424) has the molecular formula C5H7N2NaO2S and a molecular weight of 182.18 g/mol. Its IUPAC name is sodium (1-methylpyrazol-3-yl)methanesulfinate.

Molecular Properties

Compound Namesodium (1-methylpyrazol-3-yl)methanesulfinate
PubChem CID165454424
Molecular FormulaC5H7N2NaO2S
Molecular Weight182.18 g/mol
Exact Mass182.01
IUPAC Namesodium (1-methylpyrazol-3-yl)methanesulfinate
SMILESCn1ccc(CS(=O)[O-])n1.[Na+]
InChIInChI=1S/C5H8N2O2S.Na/c1-7-3-2-5(6-7)4-10(8)9;/h2-3H,4H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyMXQDTJDWGQRRJN-UHFFFAOYSA-M
XLogP-3.20
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-3.20
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

2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid
CID 82876990
3-ethyl-1-methylpyrazole;propane
CID 170573719
2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline
CID 82882069
2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 113371874
2-[(1-methylpyrazol-3-yl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 82877295
1-methyl-3-(pyrrol-1-ylmethyl)pyrazole
CID 82872029
methyl 2-(1-methylpyrazol-3-yl)acetate
CID 13269736
1-methyl-1-[(1-methylpyrazol-3-yl)methyl]hydrazine
CID 123416642
1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)propan-2-one
CID 82870110
4-(aminomethyl)-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82882484
N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
CID 22207761
3-(3-bromopentyl)-1-methylpyrazole
CID 82877302

Frequently Asked Questions

What is the IUPAC name of sodium (1-methylpyrazol-3-yl)methanesulfinate?
The IUPAC name of sodium (1-methylpyrazol-3-yl)methanesulfinate (CID 165454424) is sodium (1-methylpyrazol-3-yl)methanesulfinate.
What is the SMILES notation for sodium (1-methylpyrazol-3-yl)methanesulfinate?
The canonical SMILES for sodium (1-methylpyrazol-3-yl)methanesulfinate is Cn1ccc(CS(=O)[O-])n1.[Na+].
What is the InChIKey of sodium (1-methylpyrazol-3-yl)methanesulfinate?
The InChIKey is MXQDTJDWGQRRJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8N2O2S.Na/c1-7-3-2-5(6-7)4-10(8)9;/h2-3H,4H2,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium (1-methylpyrazol-3-yl)methanesulfinate?
sodium (1-methylpyrazol-3-yl)methanesulfinate has a molecular weight of 182.18 g/mol, XLogP of -3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1-methylpyrazol-3-yl)methanesulfinate is sourced from PubChem (CID 165454424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).