2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

C13H13F3N2O2 — CID 89354073

IUPAC2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESC=C/C=C\C(=C/C)c1cc(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C13H13F3N2O2/c1-3-5-6-9(4-2)10-7-11(13(14,15)16)17-18(10)8-12(19)20/h3-7H,1,8H2,2H3,(H,19,20)/b6-5-,9-4+
InChIKeyTVRJJQIYZIVFGM-CXBDEZGUSA-N
MW286.25 g/mol
LogP3.13
Rot. Bonds5

About 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 89354073) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID89354073
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESC=C/C=C\C(=C/C)c1cc(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C13H13F3N2O2/c1-3-5-6-9(4-2)10-7-11(13(14,15)16)17-18(10)8-12(19)20/h3-7H,1,8H2,2H3,(H,19,20)/b6-5-,9-4+
InChIKeyTVRJJQIYZIVFGM-CXBDEZGUSA-N
XLogP3.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]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-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 89354073) is 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is C=C/C=C\C(=C/C)c1cc(C(F)(F)F)nn1CC(=O)O.
What is the InChIKey of 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is TVRJJQIYZIVFGM-CXBDEZGUSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-3-5-6-9(4-2)10-7-11(13(14,15)16)17-18(10)8-12(19)20/h3-7H,1,8H2,2H3,(H,19,20)/b6-5-,9-4+.
What are the key properties of 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 286.25 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 89354073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).