2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

C9H11F3N4O3 — CID 79266661

IUPAC2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCc1cn[nH]c1
InChIInChI=1S/C9H11F3N4O3/c10-9(11,12)5-16(4-7(17)18)8(19)13-1-6-2-14-15-3-6/h2-3H,1,4-5H2,(H,13,19)(H,14,15)(H,17,18)
InChIKeyLPOXDNJJUHQDQS-UHFFFAOYSA-N
MW280.21 g/mol
LogP0.57
Rot. Bonds5

About 2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266661) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is 2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266661
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCc1cn[nH]c1
InChIInChI=1S/C9H11F3N4O3/c10-9(11,12)5-16(4-7(17)18)8(19)13-1-6-2-14-15-3-6/h2-3H,1,4-5H2,(H,13,19)(H,14,15)(H,17,18)
InChIKeyLPOXDNJJUHQDQS-UHFFFAOYSA-N
XLogP0.57
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[1H-pyrazol-4-ylmethylcarbamoyl(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-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266661) is 2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)NCc1cn[nH]c1.
What is the InChIKey of 2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LPOXDNJJUHQDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c10-9(11,12)5-16(4-7(17)18)8(19)13-1-6-2-14-15-3-6/h2-3H,1,4-5H2,(H,13,19)(H,14,15)(H,17,18).
What are the key properties of 2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 280.21 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).