2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C13H20F3N3O2 — CID 83084339

IUPAC2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1cc(CN(CC(=O)O)CC(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C13H20F3N3O2/c1-12(2,3)11-9(5-18(4)17-11)6-19(7-10(20)21)8-13(14,15)16/h5H,6-8H2,1-4H3,(H,20,21)
InChIKeyNIPCLTIIKRLGFA-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.17
Rot. Bonds5

About 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 83084339) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID83084339
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1cc(CN(CC(=O)O)CC(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C13H20F3N3O2/c1-12(2,3)11-9(5-18(4)17-11)6-19(7-10(20)21)8-13(14,15)16/h5H,6-8H2,1-4H3,(H,20,21)
InChIKeyNIPCLTIIKRLGFA-UHFFFAOYSA-N
XLogP2.17
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-tert-butyl-1-methylpyrazol-4-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-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 83084339) is 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cn1cc(CN(CC(=O)O)CC(F)(F)F)c(C(C)(C)C)n1.
What is the InChIKey of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is NIPCLTIIKRLGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-12(2,3)11-9(5-18(4)17-11)6-19(7-10(20)21)8-13(14,15)16/h5H,6-8H2,1-4H3,(H,20,21).
What are the key properties of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 307.32 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 83084339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).