(2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine

C30H36FN5O — CID 143965529

About (2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine

(2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine (PubChem CID 143965529) has the molecular formula C30H36FN5O and a molecular weight of 501.65 g/mol. Its IUPAC name is (2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine.

Molecular Properties

• Compound Name: (2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine
• PubChem CID: 143965529
• Molecular Formula: C30H36FN5O
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.29
• IUPAC Name: (2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine
• SMILES: C=Cc1c(C(=C\C)/C(=C\CC)NC(CC)c2ccnc(N3CCOCC3)c2)cnn1-c1ccc(F)cc1
• InChI: InChI=1S/C30H36FN5O/c1-5-9-28(34-27(7-3)22-14-15-32-30(20-22)35-16-18-37-19-17-35)25(6-2)26-21-33-36(29(26)8-4)24-12-10-23(31)11-13-24/h6,8-15,20-21,27,34H,4-5,7,16-19H2,1-3H3/b25-6+,28-9+
• InChIKey: QOVRFYHLHJZDFP-OACQUNOYSA-N
• XLogP: 6.32
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine?

The IUPAC name of (2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine (CID 143965529) is (2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine.

What is the SMILES notation for (2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine?

The canonical SMILES for (2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine is C=Cc1c(C(=C\C)/C(=C\CC)NC(CC)c2ccnc(N3CCOCC3)c2)cnn1-c1ccc(F)cc1.

What is the InChIKey of (2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine?

The InChIKey is QOVRFYHLHJZDFP-OACQUNOYSA-N. The full InChI is InChI=1S/C30H36FN5O/c1-5-9-28(34-27(7-3)22-14-15-32-30(20-22)35-16-18-37-19-17-35)25(6-2)26-21-33-36(29(26)8-4)24-12-10-23(31)11-13-24/h6,8-15,20-21,27,34H,4-5,7,16-19H2,1-3H3/b25-6+,28-9+.

What are the key properties of (2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine?

(2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine has a molecular weight of 501.65 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-morpholin-4-yl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine is sourced from PubChem (CID 143965529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).