(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane

C27H32FN3 — CID 143965676

About (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane

(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane (PubChem CID 143965676) has the molecular formula C27H32FN3 and a molecular weight of 417.57 g/mol. Its IUPAC name is (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane.

Molecular Properties

• Compound Name: (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane
• PubChem CID: 143965676
• Molecular Formula: C27H32FN3
• Molecular Weight: 417.57 g/mol
• Exact Mass: 417.26
• IUPAC Name: (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane
• SMILES: C=Cc1c(/C(=C\C)C(=C)NCc2ccccc2C)cnn1-c1ccc(F)cc1.CCC
• InChI: InChI=1S/C24H24FN3.C3H8/c1-5-22(18(4)26-15-19-10-8-7-9-17(19)3)23-16-27-28(24(23)6-2)21-13-11-20(25)12-14-21;1-3-2/h5-14,16,26H,2,4,15H2,1,3H3;3H2,1-2H3/b22-5-
• InChIKey: RKVZHSACQKKORM-DFZAQDPCSA-N
• XLogP: 7.09
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.57
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane?

The IUPAC name of (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane (CID 143965676) is (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane.

What is the SMILES notation for (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane?

The canonical SMILES for (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane is C=Cc1c(/C(=C\C)C(=C)NCc2ccccc2C)cnn1-c1ccc(F)cc1.CCC.

What is the InChIKey of (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane?

The InChIKey is RKVZHSACQKKORM-DFZAQDPCSA-N. The full InChI is InChI=1S/C24H24FN3.C3H8/c1-5-22(18(4)26-15-19-10-8-7-9-17(19)3)23-16-27-28(24(23)6-2)21-13-11-20(25)12-14-21;1-3-2/h5-14,16,26H,2,4,15H2,1,3H3;3H2,1-2H3/b22-5-;.

What are the key properties of (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane?

(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane has a molecular weight of 417.57 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-methylphenyl)methyl]penta-1,3-dien-2-amine;propane is sourced from PubChem (CID 143965676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).