1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one

C19H23ClFN5O3 — CID 19553811

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one (PubChem CID 19553811) has the molecular formula C19H23ClFN5O3 and a molecular weight of 423.88 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
• PubChem CID: 19553811
• Molecular Formula: C19H23ClFN5O3
• Molecular Weight: 423.88 g/mol
• Exact Mass: 423.15
• IUPAC Name: 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
• SMILES: CCC(C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)n1nc([N+](=O)[O-])cc1C
• InChI: InChI=1S/C19H23ClFN5O3/c1-3-17(25-13(2)11-18(22-25)26(28)29)19(27)24-9-7-23(8-10-24)12-14-15(20)5-4-6-16(14)21/h4-6,11,17H,3,7-10,12H2,1-2H3
• InChIKey: QXZFVGMHRZMKMM-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 84.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.88
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?

The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one (CID 19553811) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one.

What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?

The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one is CCC(C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)n1nc([N+](=O)[O-])cc1C.

What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?

The InChIKey is QXZFVGMHRZMKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5O3/c1-3-17(25-13(2)11-18(22-25)26(28)29)19(27)24-9-7-23(8-10-24)12-14-15(20)5-4-6-16(14)21/h4-6,11,17H,3,7-10,12H2,1-2H3.

What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one has a molecular weight of 423.88 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one is sourced from PubChem (CID 19553811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).