[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate

C12H10BrF3N2O3S — CID 100928304

IUPAC[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Br)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C12H10BrF3N2O3S/c1-7-3-5-8(6-4-7)22(19,20)21-11-9(13)10(12(14,15)16)17-18(11)2/h3-6H,1-2H3
InChIKeyRMXSFLKQPMQDBE-UHFFFAOYSA-N
MW399.19 g/mol
LogP3.28
Rot. Bonds3

About [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate

[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 100928304) has the molecular formula C12H10BrF3N2O3S and a molecular weight of 399.19 g/mol. Its IUPAC name is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
PubChem CID100928304
Molecular FormulaC12H10BrF3N2O3S
Molecular Weight399.19 g/mol
Exact Mass397.95
IUPAC Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Br)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C12H10BrF3N2O3S/c1-7-3-5-8(6-4-7)22(19,20)21-11-9(13)10(12(14,15)16)17-18(11)2/h3-6H,1-2H3
InChIKeyRMXSFLKQPMQDBE-UHFFFAOYSA-N
XLogP3.28
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate (CID 100928304) is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(Br)c(C(F)(F)F)nn2C)cc1.
What is the InChIKey of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is RMXSFLKQPMQDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O3S/c1-7-3-5-8(6-4-7)22(19,20)21-11-9(13)10(12(14,15)16)17-18(11)2/h3-6H,1-2H3.
What are the key properties of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 399.19 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 100928304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).