(4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate

C10H15N3O3S2 — CID 134102234

IUPAC(4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1nn(C)c(SC)c1C#N
InChIInChI=1S/C10H15N3O3S2/c1-4-5-6-18(14,15)16-9-8(7-11)10(17-3)13(2)12-9/h4-6H2,1-3H3
InChIKeyJCPFSUZTHLLKCG-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.52
Rot. Bonds6

About (4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate

(4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate (PubChem CID 134102234) has the molecular formula C10H15N3O3S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate.

Molecular Properties

Compound Name(4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate
PubChem CID134102234
Molecular FormulaC10H15N3O3S2
Molecular Weight289.38 g/mol
Exact Mass289.06
IUPAC Name(4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1nn(C)c(SC)c1C#N
InChIInChI=1S/C10H15N3O3S2/c1-4-5-6-18(14,15)16-9-8(7-11)10(17-3)13(2)12-9/h4-6H2,1-3H3
InChIKeyJCPFSUZTHLLKCG-UHFFFAOYSA-N
XLogP1.52
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate?
The IUPAC name of (4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate (CID 134102234) is (4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate.
What is the SMILES notation for (4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate?
The canonical SMILES for (4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate is CCCCS(=O)(=O)Oc1nn(C)c(SC)c1C#N.
What is the InChIKey of (4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate?
The InChIKey is JCPFSUZTHLLKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S2/c1-4-5-6-18(14,15)16-9-8(7-11)10(17-3)13(2)12-9/h4-6H2,1-3H3.
What are the key properties of (4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate?
(4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate has a molecular weight of 289.38 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-1-methyl-5-methylsulfanylpyrazol-3-yl) butane-1-sulfonate is sourced from PubChem (CID 134102234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).