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

C14H12BrClF3N3O — CID 1101545

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H12BrClF3N3O/c1-8-12(15)13(14(17,18)19)21-22(8)7-11(23)20-6-9-2-4-10(16)5-3-9/h2-5H,6-7H2,1H3,(H,20,23)
InChIKeySTLSMIZLKDLKAT-UHFFFAOYSA-N
MW410.62 g/mol
LogP3.94
Rot. Bonds4

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 1101545) has the molecular formula C14H12BrClF3N3O and a molecular weight of 410.62 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID1101545
Molecular FormulaC14H12BrClF3N3O
Molecular Weight410.62 g/mol
Exact Mass408.98
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H12BrClF3N3O/c1-8-12(15)13(14(17,18)19)21-22(8)7-11(23)20-6-9-2-4-10(16)5-3-9/h2-5H,6-7H2,1H3,(H,20,23)
InChIKeySTLSMIZLKDLKAT-UHFFFAOYSA-N
XLogP3.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide (CID 1101545) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is STLSMIZLKDLKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClF3N3O/c1-8-12(15)13(14(17,18)19)21-22(8)7-11(23)20-6-9-2-4-10(16)5-3-9/h2-5H,6-7H2,1H3,(H,20,23).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 410.62 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 1101545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).