(3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one

C22H24Cl2N8O — CID 143973914

About (3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one

(3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one (PubChem CID 143973914) has the molecular formula C22H24Cl2N8O and a molecular weight of 487.40 g/mol. Its IUPAC name is (3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one.

Molecular Properties

• Compound Name: (3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one
• PubChem CID: 143973914
• Molecular Formula: C22H24Cl2N8O
• Molecular Weight: 487.40 g/mol
• Exact Mass: 486.15
• IUPAC Name: (3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one
• SMILES: C=C/C(Cl)=C(/CC(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)C(=C)Cl
• InChI: InChI=1S/C22H24Cl2N8O/c1-4-17(24)16(15(3)23)13-20(33)30-8-10-31(11-9-30)22-26-21(18-6-5-7-32(18)29-22)25-19-12-14(2)27-28-19/h4-7,12H,1,3,8-11,13H2,2H3,(H2,25,26,27,28,29)/b17-16+
• InChIKey: WWGJIZZDIOEFIM-WUKNDPDISA-N
• XLogP: 3.97
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.40
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one?

The IUPAC name of (3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one (CID 143973914) is (3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one.

What is the SMILES notation for (3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one?

The canonical SMILES for (3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one is C=C/C(Cl)=C(/CC(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)C(=C)Cl.

What is the InChIKey of (3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one?

The InChIKey is WWGJIZZDIOEFIM-WUKNDPDISA-N. The full InChI is InChI=1S/C22H24Cl2N8O/c1-4-17(24)16(15(3)23)13-20(33)30-8-10-31(11-9-30)22-26-21(18-6-5-7-32(18)29-22)25-19-12-14(2)27-28-19/h4-7,12H,1,3,8-11,13H2,2H3,(H2,25,26,27,28,29)/b17-16+.

What are the key properties of (3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one?

(3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one has a molecular weight of 487.40 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-4-chloro-3-(1-chloroethenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]hexa-3,5-dien-1-one is sourced from PubChem (CID 143973914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).