3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid

C8H9F3N4O4 — CID 103079379

IUPAC3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
SMILESCn1cc([N+](=O)[O-])c(NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O4/c1-7(6(16)17,8(9,10)11)12-5-4(15(18)19)3-14(2)13-5/h3H,1-2H3,(H,12,13)(H,16,17)
InChIKeyUZQFUUBSFVAJDM-UHFFFAOYSA-N
MW282.18 g/mol
LogP1.15
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid (PubChem CID 103079379) has the molecular formula C8H9F3N4O4 and a molecular weight of 282.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
PubChem CID103079379
Molecular FormulaC8H9F3N4O4
Molecular Weight282.18 g/mol
Exact Mass282.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
SMILESCn1cc([N+](=O)[O-])c(NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O4/c1-7(6(16)17,8(9,10)11)12-5-4(15(18)19)3-14(2)13-5/h3H,1-2H3,(H,12,13)(H,16,17)
InChIKeyUZQFUUBSFVAJDM-UHFFFAOYSA-N
XLogP1.15
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 51.15
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid (CID 103079379) is 3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid is Cn1cc([N+](=O)[O-])c(NC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid?
The InChIKey is UZQFUUBSFVAJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O4/c1-7(6(16)17,8(9,10)11)12-5-4(15(18)19)3-14(2)13-5/h3H,1-2H3,(H,12,13)(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid has a molecular weight of 282.18 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid is sourced from PubChem (CID 103079379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).