ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate

C24H32FN5O2 — CID 89331605

About ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate (PubChem CID 89331605) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate
• PubChem CID: 89331605
• Molecular Formula: C24H32FN5O2
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.25
• IUPAC Name: ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate
• SMILES: C=C/C=C(\C=C/N)C1=C(c2ccc(F)cc2)NNC1(C)NC1CCN(C(=O)OCC)CC1
• InChI: InChI=1S/C24H32FN5O2/c1-4-6-17(11-14-26)21-22(18-7-9-19(25)10-8-18)28-29-24(21,3)27-20-12-15-30(16-13-20)23(31)32-5-2/h4,6-11,14,20,27-29H,1,5,12-13,15-16,26H2,2-3H3/b14-11-,17-6+
• InChIKey: ZZZYUGVSPYNADP-BWUSGGJVSA-N
• XLogP: 3.16
• TPSA: 91.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
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 ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate (CID 89331605) is ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate is C=C/C=C(\C=C/N)C1=C(c2ccc(F)cc2)NNC1(C)NC1CCN(C(=O)OCC)CC1.

What is the InChIKey of ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate?

The InChIKey is ZZZYUGVSPYNADP-BWUSGGJVSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-4-6-17(11-14-26)21-22(18-7-9-19(25)10-8-18)28-29-24(21,3)27-20-12-15-30(16-13-20)23(31)32-5-2/h4,6-11,14,20,27-29H,1,5,12-13,15-16,26H2,2-3H3/b14-11-,17-6+.

What are the key properties of ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate?

ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 89331605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).