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

C9H12F3N3O2 — CID 82870287

IUPAC2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1ccc(CN(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c1-14-3-2-7(13-14)4-15(5-8(16)17)6-9(10,11)12/h2-3H,4-6H2,1H3,(H,16,17)
InChIKeyGSCJFIGJQPJMGR-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.87
Rot. Bonds5

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

2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 82870287) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID82870287
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1ccc(CN(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c1-14-3-2-7(13-14)4-15(5-8(16)17)6-9(10,11)12/h2-3H,4-6H2,1H3,(H,16,17)
InChIKeyGSCJFIGJQPJMGR-UHFFFAOYSA-N
XLogP0.87
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 82870287) is 2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cn1ccc(CN(CC(=O)O)CC(F)(F)F)n1.
What is the InChIKey of 2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is GSCJFIGJQPJMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-14-3-2-7(13-14)4-15(5-8(16)17)6-9(10,11)12/h2-3H,4-6H2,1H3,(H,16,17).
What are the key properties of 2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 251.21 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 82870287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).