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

C18H21ClFN5O3 — CID 19536602

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

1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one (PubChem CID 19536602) has the molecular formula C18H21ClFN5O3 and a molecular weight of 409.85 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
• PubChem CID: 19536602
• Molecular Formula: C18H21ClFN5O3
• Molecular Weight: 409.85 g/mol
• Exact Mass: 409.13
• IUPAC Name: 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
• SMILES: Cc1cc([N+](=O)[O-])nn1C(C)C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
• InChI: InChI=1S/C18H21ClFN5O3/c1-12-9-17(25(27)28)21-24(12)13(2)18(26)23-7-5-22(6-8-23)11-14-3-4-15(20)10-16(14)19/h3-4,9-10,13H,5-8,11H2,1-2H3
• InChIKey: LYHGZCQLRMZRTP-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 84.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.85
LogP ≤ 5	2.80
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-4-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?

The IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one (CID 19536602) is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one.

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

The canonical SMILES for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one is Cc1cc([N+](=O)[O-])nn1C(C)C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1.

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

The InChIKey is LYHGZCQLRMZRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O3/c1-12-9-17(25(27)28)21-24(12)13(2)18(26)23-7-5-22(6-8-23)11-14-3-4-15(20)10-16(14)19/h3-4,9-10,13H,5-8,11H2,1-2H3.

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

1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one has a molecular weight of 409.85 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19536602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).