1,3,5-trimethyl-4-(sulfinoamino)pyrazole

C6H11N3O2S — CID 89091247

IUPAC1,3,5-trimethyl-4-(sulfinoamino)pyrazole
SMILESCc1nn(C)c(C)c1NS(=O)O
InChIInChI=1S/C6H11N3O2S/c1-4-6(8-12(10)11)5(2)9(3)7-4/h8H,1-3H3,(H,10,11)
InChIKeyJSOTVANVEYRGIE-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.59
Rot. Bonds2

About 1,3,5-trimethyl-4-(sulfinoamino)pyrazole

1,3,5-trimethyl-4-(sulfinoamino)pyrazole (PubChem CID 89091247) has the molecular formula C6H11N3O2S and a molecular weight of 189.24 g/mol. Its IUPAC name is 1,3,5-trimethyl-4-(sulfinoamino)pyrazole.

Molecular Properties

Compound Name1,3,5-trimethyl-4-(sulfinoamino)pyrazole
PubChem CID89091247
Molecular FormulaC6H11N3O2S
Molecular Weight189.24 g/mol
Exact Mass189.06
IUPAC Name1,3,5-trimethyl-4-(sulfinoamino)pyrazole
SMILESCc1nn(C)c(C)c1NS(=O)O
InChIInChI=1S/C6H11N3O2S/c1-4-6(8-12(10)11)5(2)9(3)7-4/h8H,1-3H3,(H,10,11)
InChIKeyJSOTVANVEYRGIE-UHFFFAOYSA-N
XLogP0.59
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-4-(sulfinoamino)pyrazole?
The IUPAC name of 1,3,5-trimethyl-4-(sulfinoamino)pyrazole (CID 89091247) is 1,3,5-trimethyl-4-(sulfinoamino)pyrazole.
What is the SMILES notation for 1,3,5-trimethyl-4-(sulfinoamino)pyrazole?
The canonical SMILES for 1,3,5-trimethyl-4-(sulfinoamino)pyrazole is Cc1nn(C)c(C)c1NS(=O)O.
What is the InChIKey of 1,3,5-trimethyl-4-(sulfinoamino)pyrazole?
The InChIKey is JSOTVANVEYRGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2S/c1-4-6(8-12(10)11)5(2)9(3)7-4/h8H,1-3H3,(H,10,11).
What are the key properties of 1,3,5-trimethyl-4-(sulfinoamino)pyrazole?
1,3,5-trimethyl-4-(sulfinoamino)pyrazole has a molecular weight of 189.24 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-4-(sulfinoamino)pyrazole is sourced from PubChem (CID 89091247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).