4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole

C14H17BrN2OS — CID 166263688

IUPAC4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole
SMILESCc1ccccc1CCS(=O)Cc1nn(C)cc1Br
InChIInChI=1S/C14H17BrN2OS/c1-11-5-3-4-6-12(11)7-8-19(18)10-14-13(15)9-17(2)16-14/h3-6,9H,7-8,10H2,1-2H3
InChIKeyOMBBTGLYSQRCGR-UHFFFAOYSA-N
MW341.27 g/mol
LogP2.98
Rot. Bonds5

About 4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole

4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole (PubChem CID 166263688) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole
PubChem CID166263688
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole
SMILESCc1ccccc1CCS(=O)Cc1nn(C)cc1Br
InChIInChI=1S/C14H17BrN2OS/c1-11-5-3-4-6-12(11)7-8-19(18)10-14-13(15)9-17(2)16-14/h3-6,9H,7-8,10H2,1-2H3
InChIKeyOMBBTGLYSQRCGR-UHFFFAOYSA-N
XLogP2.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole?
The IUPAC name of 4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole (CID 166263688) is 4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole?
The canonical SMILES for 4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole is Cc1ccccc1CCS(=O)Cc1nn(C)cc1Br.
What is the InChIKey of 4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole?
The InChIKey is OMBBTGLYSQRCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-11-5-3-4-6-12(11)7-8-19(18)10-14-13(15)9-17(2)16-14/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole?
4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole has a molecular weight of 341.27 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-[2-(2-methylphenyl)ethylsulfinylmethyl]pyrazole is sourced from PubChem (CID 166263688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).