3-methylsulfanyl-4-nitro-1-phenylpyrazole

C10H9N3O2S — CID 176706011

IUPAC3-methylsulfanyl-4-nitro-1-phenylpyrazole
SMILESCSc1nn(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O2S/c1-16-10-9(13(14)15)7-12(11-10)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyJXLBQOGQAUMJEZ-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.50
Rot. Bonds3

About 3-methylsulfanyl-4-nitro-1-phenylpyrazole

3-methylsulfanyl-4-nitro-1-phenylpyrazole (PubChem CID 176706011) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 3-methylsulfanyl-4-nitro-1-phenylpyrazole.

Molecular Properties

Compound Name3-methylsulfanyl-4-nitro-1-phenylpyrazole
PubChem CID176706011
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name3-methylsulfanyl-4-nitro-1-phenylpyrazole
SMILESCSc1nn(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O2S/c1-16-10-9(13(14)15)7-12(11-10)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyJXLBQOGQAUMJEZ-UHFFFAOYSA-N
XLogP2.50
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-nitro-1-phenylpyrazole?
The IUPAC name of 3-methylsulfanyl-4-nitro-1-phenylpyrazole (CID 176706011) is 3-methylsulfanyl-4-nitro-1-phenylpyrazole.
What is the SMILES notation for 3-methylsulfanyl-4-nitro-1-phenylpyrazole?
The canonical SMILES for 3-methylsulfanyl-4-nitro-1-phenylpyrazole is CSc1nn(-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfanyl-4-nitro-1-phenylpyrazole?
The InChIKey is JXLBQOGQAUMJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-16-10-9(13(14)15)7-12(11-10)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 3-methylsulfanyl-4-nitro-1-phenylpyrazole?
3-methylsulfanyl-4-nitro-1-phenylpyrazole has a molecular weight of 235.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-nitro-1-phenylpyrazole is sourced from PubChem (CID 176706011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).