3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine

C24H28FN3 — CID 142897534

About 3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine

3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine (PubChem CID 142897534) has the molecular formula C24H28FN3 and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine
• PubChem CID: 142897534
• Molecular Formula: C24H28FN3
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.23
• IUPAC Name: 3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine
• SMILES: C=C/C=C(\C=C/C)C1=NNC(=C)C(C(=C)NCCCc2ccc(F)c(C)c2)=C1
• InChI: InChI=1S/C24H28FN3/c1-6-9-21(10-7-2)24-16-22(19(5)27-28-24)18(4)26-14-8-11-20-12-13-23(25)17(3)15-20/h6-7,9-10,12-13,15-16,26-27H,1,4-5,8,11,14H2,2-3H3/b10-7-,21-9+
• InChIKey: YZCXBXIBACIRLM-VQZDXTBYSA-N
• XLogP: 5.26
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine?

The IUPAC name of 3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine (CID 142897534) is 3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine.

What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine?

The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine is C=C/C=C(\C=C/C)C1=NNC(=C)C(C(=C)NCCCc2ccc(F)c(C)c2)=C1.

What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine?

The InChIKey is YZCXBXIBACIRLM-VQZDXTBYSA-N. The full InChI is InChI=1S/C24H28FN3/c1-6-9-21(10-7-2)24-16-22(19(5)27-28-24)18(4)26-14-8-11-20-12-13-23(25)17(3)15-20/h6-7,9-10,12-13,15-16,26-27H,1,4-5,8,11,14H2,2-3H3/b10-7-,21-9+.

What are the key properties of 3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine?

3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine has a molecular weight of 377.51 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine is sourced from PubChem (CID 142897534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).