2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide

C15H14BrClF3N3O3 — CID 1101546

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c(OC)cc1Cl
InChIInChI=1S/C15H14BrClF3N3O3/c1-7-13(16)14(15(18,19)20)22-23(7)6-12(24)21-9-5-10(25-2)8(17)4-11(9)26-3/h4-5H,6H2,1-3H3,(H,21,24)
InChIKeyXUAFMXFQWDASDU-UHFFFAOYSA-N
MW456.65 g/mol
LogP4.28
Rot. Bonds5

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide (PubChem CID 1101546) has the molecular formula C15H14BrClF3N3O3 and a molecular weight of 456.65 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
PubChem CID1101546
Molecular FormulaC15H14BrClF3N3O3
Molecular Weight456.65 g/mol
Exact Mass454.99
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c(OC)cc1Cl
InChIInChI=1S/C15H14BrClF3N3O3/c1-7-13(16)14(15(18,19)20)22-23(7)6-12(24)21-9-5-10(25-2)8(17)4-11(9)26-3/h4-5H,6H2,1-3H3,(H,21,24)
InChIKeyXUAFMXFQWDASDU-UHFFFAOYSA-N
XLogP4.28
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide (CID 1101546) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c(OC)cc1Cl.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
The InChIKey is XUAFMXFQWDASDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClF3N3O3/c1-7-13(16)14(15(18,19)20)22-23(7)6-12(24)21-9-5-10(25-2)8(17)4-11(9)26-3/h4-5H,6H2,1-3H3,(H,21,24).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide has a molecular weight of 456.65 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1101546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).