2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone

C34H39FN6O3 — CID 163699928

About 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone

2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 163699928) has the molecular formula C34H39FN6O3 and a molecular weight of 598.72 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 163699928
• Molecular Formula: C34H39FN6O3
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.31
• IUPAC Name: 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone
• SMILES: Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4cc(OCCN5CCOCC5)c(C)cn4)CC3)n2)ccc1F
• InChI: InChI=1S/C34H39FN6O3/c1-25-20-28(8-9-29(25)35)30-21-31(27-6-4-3-5-7-27)41(37-30)24-34(42)40-12-10-39(11-13-40)33-22-32(26(2)23-36-33)44-19-16-38-14-17-43-18-15-38/h3-9,20-23H,10-19,24H2,1-2H3
• InChIKey: KACPZRCNKTZOKQ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 75.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone (CID 163699928) is 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone is Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4cc(OCCN5CCOCC5)c(C)cn4)CC3)n2)ccc1F.

What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is KACPZRCNKTZOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O3/c1-25-20-28(8-9-29(25)35)30-21-31(27-6-4-3-5-7-27)41(37-30)24-34(42)40-12-10-39(11-13-40)33-22-32(26(2)23-36-33)44-19-16-38-14-17-43-18-15-38/h3-9,20-23H,10-19,24H2,1-2H3.

What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone?

2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 598.72 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[5-methyl-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 163699928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).