2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid

C9H10F3N3O5 — CID 122171623

IUPAC2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid
SMILESCC(Cn1cc([N+](=O)[O-])c(OCC(F)(F)F)n1)C(=O)O
InChIInChI=1S/C9H10F3N3O5/c1-5(8(16)17)2-14-3-6(15(18)19)7(13-14)20-4-9(10,11)12/h3,5H,2,4H2,1H3,(H,16,17)
InChIKeyGZWQENOQFFUOAI-UHFFFAOYSA-N
MW297.19 g/mol
LogP1.45
Rot. Bonds6

About 2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid

2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid (PubChem CID 122171623) has the molecular formula C9H10F3N3O5 and a molecular weight of 297.19 g/mol. Its IUPAC name is 2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid
PubChem CID122171623
Molecular FormulaC9H10F3N3O5
Molecular Weight297.19 g/mol
Exact Mass297.06
IUPAC Name2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid
SMILESCC(Cn1cc([N+](=O)[O-])c(OCC(F)(F)F)n1)C(=O)O
InChIInChI=1S/C9H10F3N3O5/c1-5(8(16)17)2-14-3-6(15(18)19)7(13-14)20-4-9(10,11)12/h3,5H,2,4H2,1H3,(H,16,17)
InChIKeyGZWQENOQFFUOAI-UHFFFAOYSA-N
XLogP1.45
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 51.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid (CID 122171623) is 2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid is CC(Cn1cc([N+](=O)[O-])c(OCC(F)(F)F)n1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid?
The InChIKey is GZWQENOQFFUOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O5/c1-5(8(16)17)2-14-3-6(15(18)19)7(13-14)20-4-9(10,11)12/h3,5H,2,4H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid?
2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid has a molecular weight of 297.19 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 122171623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).