4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C23H21ClF3N5O — CID 55431884

About 4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 55431884) has the molecular formula C23H21ClF3N5O and a molecular weight of 475.90 g/mol. Its IUPAC name is 4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
• PubChem CID: 55431884
• Molecular Formula: C23H21ClF3N5O
• Molecular Weight: 475.90 g/mol
• Exact Mass: 475.14
• IUPAC Name: 4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
• SMILES: O=c1c(Cl)c(N2CCN(C/C=C/c3ccccc3)CC2)cnn1-c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C23H21ClF3N5O/c24-21-19(16-29-32(22(21)33)20-9-8-18(15-28-20)23(25,26)27)31-13-11-30(12-14-31)10-4-7-17-5-2-1-3-6-17/h1-9,15-16H,10-14H2/b7-4+
• InChIKey: AZTZTJHCRAMMRC-QPJJXVBHSA-N
• XLogP: 4.14
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.90
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?

The IUPAC name of 4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 55431884) is 4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

What is the SMILES notation for 4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?

The canonical SMILES for 4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=c1c(Cl)c(N2CCN(C/C=C/c3ccccc3)CC2)cnn1-c1ccc(C(F)(F)F)cn1.

What is the InChIKey of 4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?

The InChIKey is AZTZTJHCRAMMRC-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H21ClF3N5O/c24-21-19(16-29-32(22(21)33)20-9-8-18(15-28-20)23(25,26)27)31-13-11-30(12-14-31)10-4-7-17-5-2-1-3-6-17/h1-9,15-16H,10-14H2/b7-4+.

What are the key properties of 4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?

4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 475.90 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 55431884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).