2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H17BrF3N3O2 — CID 79262933

IUPAC2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1nn(CC)c(CN(CC(=O)O)CC(F)(F)F)c1Br
InChIInChI=1S/C12H17BrF3N3O2/c1-3-8-11(13)9(19(4-2)17-8)5-18(6-10(20)21)7-12(14,15)16/h3-7H2,1-2H3,(H,20,21)
InChIKeyCHJSWZOKPVLHLJ-UHFFFAOYSA-N
MW372.19 g/mol
LogP2.68
Rot. Bonds7

About 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262933) has the molecular formula C12H17BrF3N3O2 and a molecular weight of 372.19 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262933
Molecular FormulaC12H17BrF3N3O2
Molecular Weight372.19 g/mol
Exact Mass371.05
IUPAC Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1nn(CC)c(CN(CC(=O)O)CC(F)(F)F)c1Br
InChIInChI=1S/C12H17BrF3N3O2/c1-3-8-11(13)9(19(4-2)17-8)5-18(6-10(20)21)7-12(14,15)16/h3-7H2,1-2H3,(H,20,21)
InChIKeyCHJSWZOKPVLHLJ-UHFFFAOYSA-N
XLogP2.68
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid 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 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262933) is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCc1nn(CC)c(CN(CC(=O)O)CC(F)(F)F)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is CHJSWZOKPVLHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3O2/c1-3-8-11(13)9(19(4-2)17-8)5-18(6-10(20)21)7-12(14,15)16/h3-7H2,1-2H3,(H,20,21).
What are the key properties of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 372.19 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).