(1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine

C22H30FN5 — CID 89331593

About (1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine

(1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine (PubChem CID 89331593) has the molecular formula C22H30FN5 and a molecular weight of 383.52 g/mol. Its IUPAC name is (1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine.

Molecular Properties

• Compound Name: (1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine
• PubChem CID: 89331593
• Molecular Formula: C22H30FN5
• Molecular Weight: 383.52 g/mol
• Exact Mass: 383.25
• IUPAC Name: (1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine
• SMILES: C=C/C=C(\C=C/N)C1=C(c2ccc(F)cc2)NNC1(C)CN1CCN(C)CC1
• InChI: InChI=1S/C22H30FN5/c1-4-5-17(10-11-24)20-21(18-6-8-19(23)9-7-18)25-26-22(20,2)16-28-14-12-27(3)13-15-28/h4-11,25-26H,1,12-16,24H2,2-3H3/b11-10-,17-5+
• InChIKey: UPZHXKDCNJLZQS-ANIYQSBXSA-N
• XLogP: 2.24
• TPSA: 56.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.52
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine?

The IUPAC name of (1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine (CID 89331593) is (1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine.

What is the SMILES notation for (1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine?

The canonical SMILES for (1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine is C=C/C=C(\C=C/N)C1=C(c2ccc(F)cc2)NNC1(C)CN1CCN(C)CC1.

What is the InChIKey of (1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine?

The InChIKey is UPZHXKDCNJLZQS-ANIYQSBXSA-N. The full InChI is InChI=1S/C22H30FN5/c1-4-5-17(10-11-24)20-21(18-6-8-19(23)9-7-18)25-26-22(20,2)16-28-14-12-27(3)13-15-28/h4-11,25-26H,1,12-16,24H2,2-3H3/b11-10-,17-5+.

What are the key properties of (1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine?

(1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine has a molecular weight of 383.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E)-3-[5-(4-fluorophenyl)-3-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89331593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).