4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole

C13H15F3N2 — CID 123884907

IUPAC4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole
SMILESC=C(C=CC=CC)n1ncc(CC)c1C(F)(F)F
InChIInChI=1S/C13H15F3N2/c1-4-6-7-8-10(3)18-12(13(14,15)16)11(5-2)9-17-18/h4,6-9H,3,5H2,1-2H3
InChIKeyROLLLSRSNOPFFV-UHFFFAOYSA-N
MW256.27 g/mol
LogP4.07
Rot. Bonds4

About 4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole

4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 123884907) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID123884907
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole
SMILESC=C(C=CC=CC)n1ncc(CC)c1C(F)(F)F
InChIInChI=1S/C13H15F3N2/c1-4-6-7-8-10(3)18-12(13(14,15)16)11(5-2)9-17-18/h4,6-9H,3,5H2,1-2H3
InChIKeyROLLLSRSNOPFFV-UHFFFAOYSA-N
XLogP4.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Tert-butyl-3-ethyl-4-(trifluoromethyl)pyrazole
CID 14175133
1-isopropyl-4-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 2779429
1-Ethyl-4-methyl-5-(trifluoromethyl)pyrazole
CID 20686646
4-Methyl-1-propyl-5-(trifluoromethyl)pyrazole
CID 20686656
1-Tert-butyl-4-methyl-5-(trifluoromethyl)pyrazole
CID 20686658
4-Butyl-1-methyl-5-(trifluoromethyl)pyrazole
CID 23383473
4-Tert-butyl-3-(difluoromethyl)-1-methylpyrazole
CID 57709328
1-(2,2-Difluoropropyl)-5-propan-2-ylpyrazole
CID 58029682
4-Tert-butyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157397
4-Tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole
CID 58157492
4-Tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157500
1-[3-Ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium
CID 58621571

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole (CID 123884907) is 4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole is C=C(C=CC=CC)n1ncc(CC)c1C(F)(F)F.
What is the InChIKey of 4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is ROLLLSRSNOPFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-4-6-7-8-10(3)18-12(13(14,15)16)11(5-2)9-17-18/h4,6-9H,3,5H2,1-2H3.
What are the key properties of 4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole?
4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 256.27 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 123884907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).