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

C15H15BrF3N3O2 — CID 1101550

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1
InChIInChI=1S/C15H15BrF3N3O2/c1-9-13(16)14(15(17,18)19)21-22(9)8-12(23)20-7-10-3-5-11(24-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,20,23)
InChIKeyOCGURUPQRRXTIY-UHFFFAOYSA-N
MW406.20 g/mol
LogP3.30
Rot. Bonds5

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 1101550) has the molecular formula C15H15BrF3N3O2 and a molecular weight of 406.20 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID1101550
Molecular FormulaC15H15BrF3N3O2
Molecular Weight406.20 g/mol
Exact Mass405.03
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1
InChIInChI=1S/C15H15BrF3N3O2/c1-9-13(16)14(15(17,18)19)21-22(9)8-12(23)20-7-10-3-5-11(24-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,20,23)
InChIKeyOCGURUPQRRXTIY-UHFFFAOYSA-N
XLogP3.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 53.30
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-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 1101550) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is OCGURUPQRRXTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3N3O2/c1-9-13(16)14(15(17,18)19)21-22(9)8-12(23)20-7-10-3-5-11(24-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,20,23).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 406.20 g/mol, XLogP of 3.30, 5 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-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 1101550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).