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

C18H22N2 — CID 144586960

IUPAC5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole
SMILESC=C/C=C\C(=C/C)c1[nH]ncc1C(/C=C\C)=C/C=C\C
InChIInChI=1S/C18H22N2/c1-5-9-12-15(8-4)18-17(14-19-20-18)16(11-7-3)13-10-6-2/h5-14H,1H2,2-4H3,(H,19,20)/b10-6-,11-7-,12-9-,15-8+,16-13+
InChIKeyFBKCMQZGWIYJFQ-GHBBFUHJSA-N
MW266.39 g/mol
LogP5.09
Rot. Bonds6

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

5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole (PubChem CID 144586960) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole.

Molecular Properties

Compound Name5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole
PubChem CID144586960
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole
SMILESC=C/C=C\C(=C/C)c1[nH]ncc1C(/C=C\C)=C/C=C\C
InChIInChI=1S/C18H22N2/c1-5-9-12-15(8-4)18-17(14-19-20-18)16(11-7-3)13-10-6-2/h5-14H,1H2,2-4H3,(H,19,20)/b10-6-,11-7-,12-9-,15-8+,16-13+
InChIKeyFBKCMQZGWIYJFQ-GHBBFUHJSA-N
XLogP5.09
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole
CID 166164658
ethane;9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-10-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anthracene
CID 143808734
3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine
CID 144782355
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylimidazole
CID 144631854
4-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-[(1E,3Z)-1-methoxyhexa-1,3,5-trien-2-yl]-1,2-oxazole
CID 139382706
3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine
CID 138748277
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-5-phenylbenzene
CID 143388590
2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-6-phenyl-1,3,5-triazine
CID 135197445
ethane;(3Z,5Z,7Z)-5-methylnona-1,3,5,7-tetraene
CID 143014542
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylpyridine
CID 145357948
(4E,5E)-5-[(Z)-pent-3-en-2-ylidene]-4-prop-2-enylidene-1H-pyrazole
CID 130459173

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole?
The IUPAC name of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole (CID 144586960) is 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole.
What is the SMILES notation for 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole?
The canonical SMILES for 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole is C=C/C=C\C(=C/C)c1[nH]ncc1C(/C=C\C)=C/C=C\C.
What is the InChIKey of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole?
The InChIKey is FBKCMQZGWIYJFQ-GHBBFUHJSA-N. The full InChI is InChI=1S/C18H22N2/c1-5-9-12-15(8-4)18-17(14-19-20-18)16(11-7-3)13-10-6-2/h5-14H,1H2,2-4H3,(H,19,20)/b10-6-,11-7-,12-9-,15-8+,16-13+.
What are the key properties of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole?
5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole has a molecular weight of 266.39 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole is sourced from PubChem (CID 144586960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).