3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole

C11H11N3O2S — CID 134507873

IUPAC3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole
SMILESCSc1cc(-n2ccc(C)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O2S/c1-8-5-6-13(12-8)9-3-4-10(14(15)16)11(7-9)17-2/h3-7H,1-2H3
InChIKeySDWRLRIABZXNPF-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.81
Rot. Bonds3

About 3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole

3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole (PubChem CID 134507873) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole
PubChem CID134507873
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole
SMILESCSc1cc(-n2ccc(C)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O2S/c1-8-5-6-13(12-8)9-3-4-10(14(15)16)11(7-9)17-2/h3-7H,1-2H3
InChIKeySDWRLRIABZXNPF-UHFFFAOYSA-N
XLogP2.81
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.81
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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Related Compounds

6-methyl-2-(3-methylpyrazol-1-yl)-3-nitropyridine
CID 81136870
1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpyrazole
CID 103594399
1-methyl-3-(3-methylpyrazol-1-yl)-4-nitropyrazole
CID 103080568
1-(3-fluoro-4-nitrophenyl)pyrazol-3-amine
CID 102943043
6-(3-methylpyrazol-1-yl)-3-nitropyridin-2-amine
CID 79815731
4-methyl-2-(3-methylpyrazol-1-yl)-5-nitropyridine
CID 79175720
1-(3,4-dimethylphenyl)-3-methylpyrazole
CID 90368021
6-methoxy-2-(3-methylpyrazol-1-yl)-3-nitropyridine
CID 113287000
4-ethyl-2-methylsulfanyl-1-nitrobenzene
CID 91881019
methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63982812
1-(4-tert-butylphenyl)-3-methylpyrazole
CID 155445813
2-(3-methylpyrazol-1-yl)-5-nitropyridine-4-carboxylic acid
CID 114089660

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole?
The IUPAC name of 3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole (CID 134507873) is 3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole.
What is the SMILES notation for 3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole?
The canonical SMILES for 3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole is CSc1cc(-n2ccc(C)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole?
The InChIKey is SDWRLRIABZXNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-8-5-6-13(12-8)9-3-4-10(14(15)16)11(7-9)17-2/h3-7H,1-2H3.
What are the key properties of 3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole?
3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole has a molecular weight of 249.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole is sourced from PubChem (CID 134507873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).