2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

C8H8F3N3O3 — CID 79261464

IUPAC2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1cn[nH]c1
InChIInChI=1S/C8H8F3N3O3/c9-8(10,11)4-14(3-6(15)16)7(17)5-1-12-13-2-5/h1-2H,3-4H2,(H,12,13)(H,15,16)
InChIKeyRTZOGKSDKVVJMK-UHFFFAOYSA-N
MW251.16 g/mol
LogP0.50
Rot. Bonds4

About 2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79261464) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is 2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79261464
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC Name2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1cn[nH]c1
InChIInChI=1S/C8H8F3N3O3/c9-8(10,11)4-14(3-6(15)16)7(17)5-1-12-13-2-5/h1-2H,3-4H2,(H,12,13)(H,15,16)
InChIKeyRTZOGKSDKVVJMK-UHFFFAOYSA-N
XLogP0.50
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79261464) is 2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)c1cn[nH]c1.
What is the InChIKey of 2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is RTZOGKSDKVVJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3/c9-8(10,11)4-14(3-6(15)16)7(17)5-1-12-13-2-5/h1-2H,3-4H2,(H,12,13)(H,15,16).
What are the key properties of 2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 251.16 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79261464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).