5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole

C17H15N3O3S — CID 701765

IUPAC5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole
SMILESCOc1c(Sc2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C17H15N3O3S/c1-12-16(24-15-10-8-14(9-11-15)20(21)22)17(23-2)19(18-12)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyLLUJPKINUFWKIR-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.25
Rot. Bonds5

About 5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole

5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole (PubChem CID 701765) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole.

Molecular Properties

Compound Name5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole
PubChem CID701765
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole
SMILESCOc1c(Sc2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C17H15N3O3S/c1-12-16(24-15-10-8-14(9-11-15)20(21)22)17(23-2)19(18-12)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyLLUJPKINUFWKIR-UHFFFAOYSA-N
XLogP4.25
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole?
The IUPAC name of 5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole (CID 701765) is 5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole.
What is the SMILES notation for 5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole?
The canonical SMILES for 5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole is COc1c(Sc2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of 5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole?
The InChIKey is LLUJPKINUFWKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-12-16(24-15-10-8-14(9-11-15)20(21)22)17(23-2)19(18-12)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of 5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole?
5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole has a molecular weight of 341.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole is sourced from PubChem (CID 701765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).