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

C34H40F3N7O5S — CID 87519916

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid (PubChem CID 87519916) has the molecular formula C34H40F3N7O5S and a molecular weight of 715.80 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-[3-(trifluoromethyl)benzoyl]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-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid
• PubChem CID: 87519916
• Molecular Formula: C34H40F3N7O5S
• Molecular Weight: 715.80 g/mol
• Exact Mass: 715.28
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-[3-(trifluoromethyl)benzoyl]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)c4cccc(C(F)(F)F)c4)CC3)nc2C)cc1
• InChI: InChI=1S/C33H36F3N7O2.CH4O3S/c1-21-9-11-25(12-10-21)43-29(20-27(40-43)32(3,4)5)39-31(45)38-26-13-14-28(37-22(26)2)41-15-17-42(18-16-41)30(44)23-7-6-8-24(19-23)33(34,35)36;1-5(2,3)4/h6-14,19-20H,15-18H2,1-5H3,(H2,38,39,45);1H3,(H,2,3,4)
• InChIKey: HBVIJGFSCXYRSY-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 149.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.80
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[3-(trifluoromethyl)benzoyl]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-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid (CID 87519916) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-[3-(trifluoromethyl)benzoyl]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-[3-(trifluoromethyl)benzoyl]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-[3-(trifluoromethyl)benzoyl]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)c4cccc(C(F)(F)F)c4)CC3)nc2C)cc1.

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

The InChIKey is HBVIJGFSCXYRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N7O2.CH4O3S/c1-21-9-11-25(12-10-21)43-29(20-27(40-43)32(3,4)5)39-31(45)38-26-13-14-28(37-22(26)2)41-15-17-42(18-16-41)30(44)23-7-6-8-24(19-23)33(34,35)36;1-5(2,3)4/h6-14,19-20H,15-18H2,1-5H3,(H2,38,39,45);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-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-methyl-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid has a molecular weight of 715.80 g/mol, XLogP of 6.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid is sourced from PubChem (CID 87519916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).