N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C16H21BrF3N3O — CID 3533684

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C16H21BrF3N3O/c1-8(12-6-10-3-4-11(12)5-10)21-13(24)7-23-9(2)14(17)15(22-23)16(18,19)20/h8,10-12H,3-7H2,1-2H3,(H,21,24)
InChIKeyGNTNPYISEDEZQG-UHFFFAOYSA-N
MW408.26 g/mol
LogP3.91
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 3533684) has the molecular formula C16H21BrF3N3O and a molecular weight of 408.26 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID3533684
Molecular FormulaC16H21BrF3N3O
Molecular Weight408.26 g/mol
Exact Mass407.08
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C16H21BrF3N3O/c1-8(12-6-10-3-4-11(12)5-10)21-13(24)7-23-9(2)14(17)15(22-23)16(18,19)20/h8,10-12H,3-7H2,1-2H3,(H,21,24)
InChIKeyGNTNPYISEDEZQG-UHFFFAOYSA-N
XLogP3.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 3533684) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is GNTNPYISEDEZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3N3O/c1-8(12-6-10-3-4-11(12)5-10)21-13(24)7-23-9(2)14(17)15(22-23)16(18,19)20/h8,10-12H,3-7H2,1-2H3,(H,21,24).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 408.26 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 3533684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).