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

C34H43N7O6S — CID 87519616

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid (PubChem CID 87519616) has the molecular formula C34H43N7O6S and a molecular weight of 677.83 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid
• PubChem CID: 87519616
• Molecular Formula: C34H43N7O6S
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.30
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid
• SMILES: COc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c(C)n2)CC1.CS(=O)(=O)O
• InChI: InChI=1S/C33H39N7O3.CH4O3S/c1-22-11-13-24(14-12-22)40-30(21-28(37-40)33(3,4)5)36-32(42)35-26-15-16-29(34-23(26)2)38-17-19-39(20-18-38)31(41)25-9-7-8-10-27(25)43-6;1-5(2,3)4/h7-16,21H,17-20H2,1-6H3,(H2,35,36,42);1H3,(H,2,3,4)
• InChIKey: HQBKVDCLZUHXLH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 158.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	5.30
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-[6-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid (CID 87519616) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid is COc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c(C)n2)CC1.CS(=O)(=O)O.

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

The InChIKey is HQBKVDCLZUHXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3.CH4O3S/c1-22-11-13-24(14-12-22)40-30(21-28(37-40)33(3,4)5)36-32(42)35-26-15-16-29(34-23(26)2)38-17-19-39(20-18-38)31(41)25-9-7-8-10-27(25)43-6;1-5(2,3)4/h7-16,21H,17-20H2,1-6H3,(H2,35,36,42);1H3,(H,2,3,4).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid has a molecular weight of 677.83 g/mol, XLogP of 5.30, 6 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-[6-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea;methanesulfonic acid is sourced from PubChem (CID 87519616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).