5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole

C11H11F3N2 — CID 126663434

IUPAC5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole
SMILESC/C=C\C=C(/C=C/c1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C11H11F3N2/c1-2-3-4-9(11(12,13)14)5-6-10-7-8-15-16-10/h2-8H,1H3,(H,15,16)/b3-2-,6-5+,9-4+
InChIKeyDXPGGNPNMMDBID-CSNGBYEASA-N
MW228.22 g/mol
LogP3.49
Rot. Bonds3

About 5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole

5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole (PubChem CID 126663434) has the molecular formula C11H11F3N2 and a molecular weight of 228.22 g/mol. Its IUPAC name is 5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole
PubChem CID126663434
Molecular FormulaC11H11F3N2
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole
SMILESC/C=C\C=C(/C=C/c1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C11H11F3N2/c1-2-3-4-9(11(12,13)14)5-6-10-7-8-15-16-10/h2-8H,1H3,(H,15,16)/b3-2-,6-5+,9-4+
InChIKeyDXPGGNPNMMDBID-CSNGBYEASA-N
XLogP3.49
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole 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 5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole?
The IUPAC name of 5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole (CID 126663434) is 5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole.
What is the SMILES notation for 5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole?
The canonical SMILES for 5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole is C/C=C\C=C(/C=C/c1ccn[nH]1)C(F)(F)F.
What is the InChIKey of 5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole?
The InChIKey is DXPGGNPNMMDBID-CSNGBYEASA-N. The full InChI is InChI=1S/C11H11F3N2/c1-2-3-4-9(11(12,13)14)5-6-10-7-8-15-16-10/h2-8H,1H3,(H,15,16)/b3-2-,6-5+,9-4+.
What are the key properties of 5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole?
5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole has a molecular weight of 228.22 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienyl]-1H-pyrazole is sourced from PubChem (CID 126663434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).