1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid

C32H40N8O5S — CID 87520608

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid (PubChem CID 87520608) has the molecular formula C32H40N8O5S and a molecular weight of 648.79 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid
• PubChem CID: 87520608
• Molecular Formula: C32H40N8O5S
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.28
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4ccccn4)CC3)nc2C)cc1
• InChI: InChI=1S/C31H36N8O2.CH4O3S/c1-21-9-11-23(12-10-21)39-28(20-26(36-39)31(3,4)5)35-30(41)34-24-13-14-27(33-22(24)2)37-16-18-38(19-17-37)29(40)25-8-6-7-15-32-25;1-5(2,3)4/h6-15,20H,16-19H2,1-5H3,(H2,34,35,41);1H3,(H,2,3,4)
• InChIKey: OEOJGEZADJOMMF-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 162.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.79
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid (CID 87520608) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4ccccn4)CC3)nc2C)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid?

The InChIKey is OEOJGEZADJOMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2.CH4O3S/c1-21-9-11-23(12-10-21)39-28(20-26(36-39)31(3,4)5)35-30(41)34-24-13-14-27(33-22(24)2)37-16-18-38(19-17-37)29(40)25-8-6-7-15-32-25;1-5(2,3)4/h6-15,20H,16-19H2,1-5H3,(H2,34,35,41);1H3,(H,2,3,4).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid has a molecular weight of 648.79 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid is sourced from PubChem (CID 87520608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).