1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one

C22H27FN4O2 — CID 55336781

About 1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 55336781) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
• PubChem CID: 55336781
• Molecular Formula: C22H27FN4O2
• Molecular Weight: 398.48 g/mol
• Exact Mass: 398.21
• IUPAC Name: 1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
• SMILES: Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCN(C(=O)C(C)C)CC1
• InChI: InChI=1S/C22H27FN4O2/c1-15(2)22(29)26-13-11-25(12-14-26)21(28)10-9-20-16(3)24-27(17(20)4)19-7-5-18(23)6-8-19/h5-10,15H,11-14H2,1-4H3/b10-9+
• InChIKey: NSCSTDKQXBTWGY-MDZDMXLPSA-N
• XLogP: 2.97
• TPSA: 58.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.48
LogP ≤ 5	2.97
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 1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one (CID 55336781) is 1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCN(C(=O)C(C)C)CC1.

What is the InChIKey of 1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one?

The InChIKey is NSCSTDKQXBTWGY-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-15(2)22(29)26-13-11-25(12-14-26)21(28)10-9-20-16(3)24-27(17(20)4)19-7-5-18(23)6-8-19/h5-10,15H,11-14H2,1-4H3/b10-9+.

What are the key properties of 1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one?

1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 398.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 55336781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).