3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole

C18H24N2 — CID 144847857

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole
SMILESC=C/C=C(\C=C/C)C1CC=NN1C(/C=C\C)=C/C=C\C
InChIInChI=1S/C18H24N2/c1-5-9-13-17(12-8-4)20-18(14-15-19-20)16(10-6-2)11-7-3/h5-13,15,18H,2,14H2,1,3-4H3/b9-5-,11-7-,12-8-,16-10+,17-13+
InChIKeyLKTVCYJRNYHEPN-RYKPFUDCSA-N
MW268.40 g/mol
LogP4.77
Rot. Bonds6

About 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole

3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole (PubChem CID 144847857) has the molecular formula C18H24N2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole
PubChem CID144847857
Molecular FormulaC18H24N2
Molecular Weight268.40 g/mol
Exact Mass268.19
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole
SMILESC=C/C=C(\C=C/C)C1CC=NN1C(/C=C\C)=C/C=C\C
InChIInChI=1S/C18H24N2/c1-5-9-13-17(12-8-4)20-18(14-15-19-20)16(10-6-2)11-7-3/h5-13,15,18H,2,14H2,1,3-4H3/b9-5-,11-7-,12-8-,16-10+,17-13+
InChIKeyLKTVCYJRNYHEPN-RYKPFUDCSA-N
XLogP4.77
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.77
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-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole (CID 144847857) is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole is C=C/C=C(\C=C/C)C1CC=NN1C(/C=C\C)=C/C=C\C.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole?
The InChIKey is LKTVCYJRNYHEPN-RYKPFUDCSA-N. The full InChI is InChI=1S/C18H24N2/c1-5-9-13-17(12-8-4)20-18(14-15-19-20)16(10-6-2)11-7-3/h5-13,15,18H,2,14H2,1,3-4H3/b9-5-,11-7-,12-8-,16-10+,17-13+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole?
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole has a molecular weight of 268.40 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole is sourced from PubChem (CID 144847857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).