1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole

C15H20N2O3S — CID 136576345

IUPAC1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole
SMILESCCCCOc1ccc(C)cc1S(=O)(=O)n1ccc(C)n1
InChIInChI=1S/C15H20N2O3S/c1-4-5-10-20-14-7-6-12(2)11-15(14)21(18,19)17-9-8-13(3)16-17/h6-9,11H,4-5,10H2,1-3H3
InChIKeySRAMCUUOPUYIIJ-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.92
Rot. Bonds6

About 1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole

1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole (PubChem CID 136576345) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole.

Molecular Properties

Compound Name1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole
PubChem CID136576345
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole
SMILESCCCCOc1ccc(C)cc1S(=O)(=O)n1ccc(C)n1
InChIInChI=1S/C15H20N2O3S/c1-4-5-10-20-14-7-6-12(2)11-15(14)21(18,19)17-9-8-13(3)16-17/h6-9,11H,4-5,10H2,1-3H3
InChIKeySRAMCUUOPUYIIJ-UHFFFAOYSA-N
XLogP2.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole?
The IUPAC name of 1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole (CID 136576345) is 1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole.
What is the SMILES notation for 1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole?
The canonical SMILES for 1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole is CCCCOc1ccc(C)cc1S(=O)(=O)n1ccc(C)n1.
What is the InChIKey of 1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole?
The InChIKey is SRAMCUUOPUYIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-4-5-10-20-14-7-6-12(2)11-15(14)21(18,19)17-9-8-13(3)16-17/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole?
1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole has a molecular weight of 308.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole is sourced from PubChem (CID 136576345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).