5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole

C10H11F3N2 — CID 89144768

IUPAC5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole
SMILESC/C=C\C=C/Cc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C10H11F3N2/c1-2-3-4-5-6-8-7-9(15-14-8)10(11,12)13/h2-5,7H,6H2,1H3,(H,14,15)/b3-2-,5-4-
InChIKeyNBFHVUPQGVUKOY-LDIADDGTSA-N
MW216.21 g/mol
LogP3.10
Rot. Bonds3

About 5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole

5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 89144768) has the molecular formula C10H11F3N2 and a molecular weight of 216.21 g/mol. Its IUPAC name is 5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole
PubChem CID89144768
Molecular FormulaC10H11F3N2
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Name5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole
SMILESC/C=C\C=C/Cc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C10H11F3N2/c1-2-3-4-5-6-8-7-9(15-14-8)10(11,12)13/h2-5,7H,6H2,1H3,(H,14,15)/b3-2-,5-4-
InChIKeyNBFHVUPQGVUKOY-LDIADDGTSA-N
XLogP3.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole (CID 89144768) is 5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole is C/C=C\C=C/Cc1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is NBFHVUPQGVUKOY-LDIADDGTSA-N. The full InChI is InChI=1S/C10H11F3N2/c1-2-3-4-5-6-8-7-9(15-14-8)10(11,12)13/h2-5,7H,6H2,1H3,(H,14,15)/b3-2-,5-4-.
What are the key properties of 5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole?
5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 216.21 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 89144768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).