1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole

C12H13F3N2 — CID 89004346

IUPAC1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole
SMILESC/C=C\C=C/C=C/n1ncc(C)c1C(F)(F)F
InChIInChI=1S/C12H13F3N2/c1-3-4-5-6-7-8-17-11(12(13,14)15)10(2)9-16-17/h3-9H,1-2H3/b4-3-,6-5-,8-7+
InChIKeyKOPYVWUWALVGBH-YUHUOFHPSA-N
MW242.24 g/mol
LogP3.81
Rot. Bonds3

About 1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole

1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 89004346) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole
PubChem CID89004346
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole
SMILESC/C=C\C=C/C=C/n1ncc(C)c1C(F)(F)F
InChIInChI=1S/C12H13F3N2/c1-3-4-5-6-7-8-17-11(12(13,14)15)10(2)9-16-17/h3-9H,1-2H3/b4-3-,6-5-,8-7+
InChIKeyKOPYVWUWALVGBH-YUHUOFHPSA-N
XLogP3.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole (CID 89004346) is 1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole is C/C=C\C=C/C=C/n1ncc(C)c1C(F)(F)F.
What is the InChIKey of 1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is KOPYVWUWALVGBH-YUHUOFHPSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-3-4-5-6-7-8-17-11(12(13,14)15)10(2)9-16-17/h3-9H,1-2H3/b4-3-,6-5-,8-7+.
What are the key properties of 1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole?
1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 242.24 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 89004346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).