2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide

C8H9BrF3N3O2 — CID 129451399

IUPAC2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide
SMILESCn1cc(NC(=O)CBr)c(OCC(F)(F)F)n1
InChIInChI=1S/C8H9BrF3N3O2/c1-15-3-5(13-6(16)2-9)7(14-15)17-4-8(10,11)12/h3H,2,4H2,1H3,(H,13,16)
InChIKeyKKYPJBPHRDNAHO-UHFFFAOYSA-N
MW316.08 g/mol
LogP1.69
Rot. Bonds4

About 2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide

2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide (PubChem CID 129451399) has the molecular formula C8H9BrF3N3O2 and a molecular weight of 316.08 g/mol. Its IUPAC name is 2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide
PubChem CID129451399
Molecular FormulaC8H9BrF3N3O2
Molecular Weight316.08 g/mol
Exact Mass314.98
IUPAC Name2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide
SMILESCn1cc(NC(=O)CBr)c(OCC(F)(F)F)n1
InChIInChI=1S/C8H9BrF3N3O2/c1-15-3-5(13-6(16)2-9)7(14-15)17-4-8(10,11)12/h3H,2,4H2,1H3,(H,13,16)
InChIKeyKKYPJBPHRDNAHO-UHFFFAOYSA-N
XLogP1.69
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.08
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide?
The IUPAC name of 2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide (CID 129451399) is 2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide is Cn1cc(NC(=O)CBr)c(OCC(F)(F)F)n1.
What is the InChIKey of 2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide?
The InChIKey is KKYPJBPHRDNAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3O2/c1-15-3-5(13-6(16)2-9)7(14-15)17-4-8(10,11)12/h3H,2,4H2,1H3,(H,13,16).
What are the key properties of 2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide?
2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide has a molecular weight of 316.08 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]acetamide is sourced from PubChem (CID 129451399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).