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

C17H20N2 — CID 167004794

IUPAC5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole
SMILESC=C/C=C(\C=C/C)n1nccc1/C(C=C)=C/C=C\C
InChIInChI=1S/C17H20N2/c1-5-9-12-15(8-4)17-13-14-18-19(17)16(10-6-2)11-7-3/h5-14H,2,4H2,1,3H3/b9-5-,11-7-,15-12+,16-10+
InChIKeyIWZXMUPXHAJBBW-AIGFAALLSA-N
MW252.36 g/mol
LogP4.63
Rot. Bonds6

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

5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole (PubChem CID 167004794) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole.

Molecular Properties

Compound Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole
PubChem CID167004794
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole
SMILESC=C/C=C(\C=C/C)n1nccc1/C(C=C)=C/C=C\C
InChIInChI=1S/C17H20N2/c1-5-9-12-15(8-4)17-13-14-18-19(17)16(10-6-2)11-7-3/h5-14H,2,4H2,1,3H3/b9-5-,11-7-,15-12+,16-10+
InChIKeyIWZXMUPXHAJBBW-AIGFAALLSA-N
XLogP4.63
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.63
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 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole?
The IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole (CID 167004794) is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole.
What is the SMILES notation for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole?
The canonical SMILES for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole is C=C/C=C(\C=C/C)n1nccc1/C(C=C)=C/C=C\C.
What is the InChIKey of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole?
The InChIKey is IWZXMUPXHAJBBW-AIGFAALLSA-N. The full InChI is InChI=1S/C17H20N2/c1-5-9-12-15(8-4)17-13-14-18-19(17)16(10-6-2)11-7-3/h5-14H,2,4H2,1,3H3/b9-5-,11-7-,15-12+,16-10+.
What are the key properties of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole?
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole has a molecular weight of 252.36 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole is sourced from PubChem (CID 167004794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).