[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C23H23ClFN5O3 — CID 55401015

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55401015) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
• PubChem CID: 55401015
• Molecular Formula: C23H23ClFN5O3
• Molecular Weight: 471.92 g/mol
• Exact Mass: 471.15
• IUPAC Name: [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
• SMILES: Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N3CCN(c4ccccc4F)CC3)n2)n1
• InChI: InChI=1S/C23H23ClFN5O3/c1-15-13-16(2)30(27-15)20-8-7-17(24)22(26-20)23(32)33-14-21(31)29-11-9-28(10-12-29)19-6-4-3-5-18(19)25/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: JDSASMPANZHETR-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.92
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55401015) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N3CCN(c4ccccc4F)CC3)n2)n1.

What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The InChIKey is JDSASMPANZHETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c1-15-13-16(2)30(27-15)20-8-7-17(24)22(26-20)23(32)33-14-21(31)29-11-9-28(10-12-29)19-6-4-3-5-18(19)25/h3-8,13H,9-12,14H2,1-2H3.

What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 471.92 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55401015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).