2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C9H9F3N4O5 — CID 79264630

IUPAC2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C9H9F3N4O5/c10-9(11,12)5-14(4-8(18)19)7(17)3-15-2-1-6(13-15)16(20)21/h1-2H,3-5H2,(H,18,19)
InChIKeyGJCIPJGWKGDZJO-UHFFFAOYSA-N
MW310.19 g/mol
LogP0.27
Rot. Bonds6

About 2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79264630) has the molecular formula C9H9F3N4O5 and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79264630
Molecular FormulaC9H9F3N4O5
Molecular Weight310.19 g/mol
Exact Mass310.05
IUPAC Name2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C9H9F3N4O5/c10-9(11,12)5-14(4-8(18)19)7(17)3-15-2-1-6(13-15)16(20)21/h1-2H,3-5H2,(H,18,19)
InChIKeyGJCIPJGWKGDZJO-UHFFFAOYSA-N
XLogP0.27
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-(3-nitropyrazol-1-yl)acetyl]-(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-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79264630) is 2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is GJCIPJGWKGDZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O5/c10-9(11,12)5-14(4-8(18)19)7(17)3-15-2-1-6(13-15)16(20)21/h1-2H,3-5H2,(H,18,19).
What are the key properties of 2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 310.19 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79264630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).