2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone

C28H30FN6O3+ — CID 123885423

About 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone

2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone (PubChem CID 123885423) has the molecular formula C28H30FN6O3+ and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone
• PubChem CID: 123885423
• Molecular Formula: C28H30FN6O3+
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.24
• IUPAC Name: 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone
• SMILES: COc1cc([N+]2(C)CCN(C(=O)Cn3nc(-c4ccc(F)c(OC)c4)cc3-c3ccccc3)CC2)ncn1
• InChI: InChI=1S/C28H30FN6O3/c1-35(26-17-27(38-3)31-19-30-26)13-11-33(12-14-35)28(36)18-34-24(20-7-5-4-6-8-20)16-23(32-34)21-9-10-22(29)25(15-21)37-2/h4-10,15-17,19H,11-14,18H2,1-3H3/q+1
• InChIKey: CCKWHSPNINYVEV-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone?

The IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone (CID 123885423) is 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone.

What is the SMILES notation for 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone?

The canonical SMILES for 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone is COc1cc([N+]2(C)CCN(C(=O)Cn3nc(-c4ccc(F)c(OC)c4)cc3-c3ccccc3)CC2)ncn1.

What is the InChIKey of 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone?

The InChIKey is CCKWHSPNINYVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN6O3/c1-35(26-17-27(38-3)31-19-30-26)13-11-33(12-14-35)28(36)18-34-24(20-7-5-4-6-8-20)16-23(32-34)21-9-10-22(29)25(15-21)37-2/h4-10,15-17,19H,11-14,18H2,1-3H3/q+1.

What are the key properties of 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone?

2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone has a molecular weight of 517.59 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 123885423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).