2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid

C9H12F3N3O2 — CID 103569927

IUPAC2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESCCn1cc(C(NCC(F)(F)F)C(=O)O)cn1
InChIInChI=1S/C9H12F3N3O2/c1-2-15-4-6(3-14-15)7(8(16)17)13-5-9(10,11)12/h3-4,7,13H,2,5H2,1H3,(H,16,17)
InChIKeyDOAYSNKZORGWMO-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.18
Rot. Bonds5

About 2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid

2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid (PubChem CID 103569927) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
PubChem CID103569927
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESCCn1cc(C(NCC(F)(F)F)C(=O)O)cn1
InChIInChI=1S/C9H12F3N3O2/c1-2-15-4-6(3-14-15)7(8(16)17)13-5-9(10,11)12/h3-4,7,13H,2,5H2,1H3,(H,16,17)
InChIKeyDOAYSNKZORGWMO-UHFFFAOYSA-N
XLogP1.18
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid (CID 103569927) is 2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid is CCn1cc(C(NCC(F)(F)F)C(=O)O)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The InChIKey is DOAYSNKZORGWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-2-15-4-6(3-14-15)7(8(16)17)13-5-9(10,11)12/h3-4,7,13H,2,5H2,1H3,(H,16,17).
What are the key properties of 2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid has a molecular weight of 251.21 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid is sourced from PubChem (CID 103569927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).