N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide

C29H38FN5O2 — CID 46079403

About N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide

N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide (PubChem CID 46079403) has the molecular formula C29H38FN5O2 and a molecular weight of 507.65 g/mol. Its IUPAC name is N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide
• PubChem CID: 46079403
• Molecular Formula: C29H38FN5O2
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.30
• IUPAC Name: N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide
• SMILES: CCC(C)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C29H38FN5O2/c1-6-21(3)34(29(36)25-13-8-9-14-27(25)37-5)20-26-22(4)31-35(24-12-10-11-23(30)19-24)28(26)33-17-15-32(7-2)16-18-33/h8-14,19,21H,6-7,15-18,20H2,1-5H3
• InChIKey: VRMANBZJDMTQIU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 53.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide?

The IUPAC name of N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide (CID 46079403) is N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide.

What is the SMILES notation for N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide?

The canonical SMILES for N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide is CCC(C)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)c1ccccc1OC.

What is the InChIKey of N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide?

The InChIKey is VRMANBZJDMTQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O2/c1-6-21(3)34(29(36)25-13-8-9-14-27(25)37-5)20-26-22(4)31-35(24-12-10-11-23(30)19-24)28(26)33-17-15-32(7-2)16-18-33/h8-14,19,21H,6-7,15-18,20H2,1-5H3.

What are the key properties of N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide?

N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide has a molecular weight of 507.65 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 46079403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).