3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole

C14H19FN2 — CID 142201066

IUPAC3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole
SMILESC=CC(=CC/C=C(\C)F)c1cn(C)nc1CC
InChIInChI=1S/C14H19FN2/c1-5-12(9-7-8-11(3)15)13-10-17(4)16-14(13)6-2/h5,8-10H,1,6-7H2,2-4H3/b11-8+,12-9?
InChIKeyNUTFVARVYXEPTN-TWBNHMDGSA-N
MW234.32 g/mol
LogP3.82
Rot. Bonds5

About 3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole

3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole (PubChem CID 142201066) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole.

Molecular Properties

Compound Name3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole
PubChem CID142201066
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole
SMILESC=CC(=CC/C=C(\C)F)c1cn(C)nc1CC
InChIInChI=1S/C14H19FN2/c1-5-12(9-7-8-11(3)15)13-10-17(4)16-14(13)6-2/h5,8-10H,1,6-7H2,2-4H3/b11-8+,12-9?
InChIKeyNUTFVARVYXEPTN-TWBNHMDGSA-N
XLogP3.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.82
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 3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole?
The IUPAC name of 3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole (CID 142201066) is 3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole.
What is the SMILES notation for 3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole?
The canonical SMILES for 3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole is C=CC(=CC/C=C(\C)F)c1cn(C)nc1CC.
What is the InChIKey of 3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole?
The InChIKey is NUTFVARVYXEPTN-TWBNHMDGSA-N. The full InChI is InChI=1S/C14H19FN2/c1-5-12(9-7-8-11(3)15)13-10-17(4)16-14(13)6-2/h5,8-10H,1,6-7H2,2-4H3/b11-8+,12-9?.
What are the key properties of 3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole?
3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole has a molecular weight of 234.32 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(6E)-7-fluoroocta-1,3,6-trien-3-yl]-1-methylpyrazole is sourced from PubChem (CID 142201066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).