(2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid

C7H6F3N3O4 — CID 51698637

IUPAC(2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1nc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C7H6F3N3O4/c1-3(6(14)15)12-4(7(8,9)10)2-5(11-12)13(16)17/h2-3H,1H3,(H,14,15)/t3-/m0/s1
InChIKeyAMXSCKYCGJVYMH-VKHMYHEASA-N
MW253.14 g/mol
LogP1.46
Rot. Bonds3

About (2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid

(2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid (PubChem CID 51698637) has the molecular formula C7H6F3N3O4 and a molecular weight of 253.14 g/mol. Its IUPAC name is (2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid
PubChem CID51698637
Molecular FormulaC7H6F3N3O4
Molecular Weight253.14 g/mol
Exact Mass253.03
IUPAC Name(2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1nc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C7H6F3N3O4/c1-3(6(14)15)12-4(7(8,9)10)2-5(11-12)13(16)17/h2-3H,1H3,(H,14,15)/t3-/m0/s1
InChIKeyAMXSCKYCGJVYMH-VKHMYHEASA-N
XLogP1.46
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic 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 (2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid (CID 51698637) is (2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid is C[C@@H](C(=O)O)n1nc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The InChIKey is AMXSCKYCGJVYMH-VKHMYHEASA-N. The full InChI is InChI=1S/C7H6F3N3O4/c1-3(6(14)15)12-4(7(8,9)10)2-5(11-12)13(16)17/h2-3H,1H3,(H,14,15)/t3-/m0/s1.
What are the key properties of (2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
(2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid has a molecular weight of 253.14 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 51698637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).