(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane

C26H31FN4 — CID 143965368

About (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane

(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane (PubChem CID 143965368) has the molecular formula C26H31FN4 and a molecular weight of 418.56 g/mol. Its IUPAC name is (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane.

Molecular Properties

• Compound Name: (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane
• PubChem CID: 143965368
• Molecular Formula: C26H31FN4
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.25
• IUPAC Name: (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane
• SMILES: C=Cc1c(/C(=C\C)C(=C)NCc2ccc(C)nc2)cnn1-c1ccc(F)cc1.CCC
• InChI: InChI=1S/C23H23FN4.C3H8/c1-5-21(17(4)26-14-18-8-7-16(3)25-13-18)22-15-27-28(23(22)6-2)20-11-9-19(24)10-12-20;1-3-2/h5-13,15,26H,2,4,14H2,1,3H3;3H2,1-2H3/b21-5-
• InChIKey: MMNFOSWJZBGGCD-RZHZZJBSSA-N
• XLogP: 6.48
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane?

The IUPAC name of (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane (CID 143965368) is (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)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-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane?

The canonical SMILES for (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane is C=Cc1c(/C(=C\C)C(=C)NCc2ccc(C)nc2)cnn1-c1ccc(F)cc1.CCC.

What is the InChIKey of (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane?

The InChIKey is MMNFOSWJZBGGCD-RZHZZJBSSA-N. The full InChI is InChI=1S/C23H23FN4.C3H8/c1-5-21(17(4)26-14-18-8-7-16(3)25-13-18)22-15-27-28(23(22)6-2)20-11-9-19(24)10-12-20;1-3-2/h5-13,15,26H,2,4,14H2,1,3H3;3H2,1-2H3/b21-5-;.

What are the key properties of (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane?

(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane has a molecular weight of 418.56 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane is sourced from PubChem (CID 143965368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).