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

C14H12BrClF3N3O2 — CID 1101547

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C14H12BrClF3N3O2/c1-7-12(15)13(14(17,18)19)21-22(7)6-11(23)20-9-5-8(16)3-4-10(9)24-2/h3-5H,6H2,1-2H3,(H,20,23)
InChIKeyKQARXMOSEWJQKX-UHFFFAOYSA-N
MW426.62 g/mol
LogP4.27
Rot. Bonds4

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 1101547) has the molecular formula C14H12BrClF3N3O2 and a molecular weight of 426.62 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID1101547
Molecular FormulaC14H12BrClF3N3O2
Molecular Weight426.62 g/mol
Exact Mass424.98
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C14H12BrClF3N3O2/c1-7-12(15)13(14(17,18)19)21-22(7)6-11(23)20-9-5-8(16)3-4-10(9)24-2/h3-5H,6H2,1-2H3,(H,20,23)
InChIKeyKQARXMOSEWJQKX-UHFFFAOYSA-N
XLogP4.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 1101547) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is KQARXMOSEWJQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClF3N3O2/c1-7-12(15)13(14(17,18)19)21-22(7)6-11(23)20-9-5-8(16)3-4-10(9)24-2/h3-5H,6H2,1-2H3,(H,20,23).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 426.62 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 1101547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).