5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole

C11H12N2SSe — CID 122370964

IUPAC5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole
SMILESCSc1n[nH]c(C)c1[Se]c1ccccc1
InChIInChI=1S/C11H12N2SSe/c1-8-10(11(14-2)13-12-8)15-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,12,13)
InChIKeyABNRRXORLXEEST-UHFFFAOYSA-N
MW283.26 g/mol
LogP1.10
Rot. Bonds3

About 5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole

5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole (PubChem CID 122370964) has the molecular formula C11H12N2SSe and a molecular weight of 283.26 g/mol. Its IUPAC name is 5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole.

Molecular Properties

Compound Name5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole
PubChem CID122370964
Molecular FormulaC11H12N2SSe
Molecular Weight283.26 g/mol
Exact Mass283.99
IUPAC Name5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole
SMILESCSc1n[nH]c(C)c1[Se]c1ccccc1
InChIInChI=1S/C11H12N2SSe/c1-8-10(11(14-2)13-12-8)15-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,12,13)
InChIKeyABNRRXORLXEEST-UHFFFAOYSA-N
XLogP1.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole?
The IUPAC name of 5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole (CID 122370964) is 5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole.
What is the SMILES notation for 5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole?
The canonical SMILES for 5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole is CSc1n[nH]c(C)c1[Se]c1ccccc1.
What is the InChIKey of 5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole?
The InChIKey is ABNRRXORLXEEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2SSe/c1-8-10(11(14-2)13-12-8)15-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,12,13).
What are the key properties of 5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole?
5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole has a molecular weight of 283.26 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-methylsulfanyl-4-phenylselanyl-1H-pyrazole is sourced from PubChem (CID 122370964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).