(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

C20H24ClFN4O — CID 19291066

About (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19291066) has the molecular formula C20H24ClFN4O and a molecular weight of 390.89 g/mol. Its IUPAC name is (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 19291066
• Molecular Formula: C20H24ClFN4O
• Molecular Weight: 390.89 g/mol
• Exact Mass: 390.16
• IUPAC Name: (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
• SMILES: CCn1ncc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c1C
• InChI: InChI=1S/C20H24ClFN4O/c1-3-26-15(2)16(13-23-26)5-7-20(27)25-10-8-24(9-11-25)14-17-4-6-18(22)12-19(17)21/h4-7,12-13H,3,8-11,14H2,1-2H3/b7-5+
• InChIKey: NVTUWERBGAHCQZ-FNORWQNLSA-N
• XLogP: 3.36
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.89
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (CID 19291066) is (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is CCn1ncc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c1C.

What is the InChIKey of (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?

The InChIKey is NVTUWERBGAHCQZ-FNORWQNLSA-N. The full InChI is InChI=1S/C20H24ClFN4O/c1-3-26-15(2)16(13-23-26)5-7-20(27)25-10-8-24(9-11-25)14-17-4-6-18(22)12-19(17)21/h4-7,12-13H,3,8-11,14H2,1-2H3/b7-5+.

What are the key properties of (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?

(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 390.89 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19291066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).