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

C12H18F3N3O2 — CID 79258043

IUPAC2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1cc(CN(CC(=O)O)CC(F)(F)F)n(CC)n1
InChIInChI=1S/C12H18F3N3O2/c1-3-9-5-10(18(4-2)16-9)6-17(7-11(19)20)8-12(13,14)15/h5H,3-4,6-8H2,1-2H3,(H,19,20)
InChIKeyKPQBREONTYVZIP-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.91
Rot. Bonds7

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

2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258043) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258043
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1cc(CN(CC(=O)O)CC(F)(F)F)n(CC)n1
InChIInChI=1S/C12H18F3N3O2/c1-3-9-5-10(18(4-2)16-9)6-17(7-11(19)20)8-12(13,14)15/h5H,3-4,6-8H2,1-2H3,(H,19,20)
InChIKeyKPQBREONTYVZIP-UHFFFAOYSA-N
XLogP1.91
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258043) is 2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCc1cc(CN(CC(=O)O)CC(F)(F)F)n(CC)n1.
What is the InChIKey of 2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is KPQBREONTYVZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-3-9-5-10(18(4-2)16-9)6-17(7-11(19)20)8-12(13,14)15/h5H,3-4,6-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 293.29 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).