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

C31H45N7O5S — CID 87519831

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-4-methyl-3-pyridinyl]urea;methanesulfonic acid (PubChem CID 87519831) has the molecular formula C31H45N7O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-4-methyl-3-pyridinyl]urea;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-4-methyl-3-pyridinyl]urea;methanesulfonic acid
• PubChem CID: 87519831
• Molecular Formula: C31H45N7O5S
• Molecular Weight: 627.81 g/mol
• Exact Mass: 627.32
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-4-methyl-3-pyridinyl]urea;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cnc(N3CCN(C(=O)C(C)(C)C)CC3)cc2C)cc1
• InChI: InChI=1S/C30H41N7O2.CH4O3S/c1-20-9-11-22(12-10-20)37-26(18-24(34-37)29(3,4)5)33-28(39)32-23-19-31-25(17-21(23)2)35-13-15-36(16-14-35)27(38)30(6,7)8;1-5(2,3)4/h9-12,17-19H,13-16H2,1-8H3,(H2,32,33,39);1H3,(H,2,3,4)
• InChIKey: GUNLCIMDZPVDEF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 149.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	5.02
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-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-4-methyl-3-pyridinyl]urea;methanesulfonic acid?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-4-methyl-3-pyridinyl]urea;methanesulfonic acid (CID 87519831) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-4-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-(2,2-dimethylpropanoyl)piperazin-1-yl]-4-methyl-3-pyridinyl]urea;methanesulfonic acid?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-4-methyl-3-pyridinyl]urea;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cnc(N3CCN(C(=O)C(C)(C)C)CC3)cc2C)cc1.

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

The InChIKey is GUNLCIMDZPVDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O2.CH4O3S/c1-20-9-11-22(12-10-20)37-26(18-24(34-37)29(3,4)5)33-28(39)32-23-19-31-25(17-21(23)2)35-13-15-36(16-14-35)27(38)30(6,7)8;1-5(2,3)4/h9-12,17-19H,13-16H2,1-8H3,(H2,32,33,39);1H3,(H,2,3,4).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-4-methyl-3-pyridinyl]urea;methanesulfonic acid has a molecular weight of 627.81 g/mol, XLogP of 5.02, 4 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-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-4-methyl-3-pyridinyl]urea;methanesulfonic acid is sourced from PubChem (CID 87519831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).