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

C31H45N7O5S — CID 87519816

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methylpentanoyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid (PubChem CID 87519816) 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-(3-methylpentanoyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methylpentanoyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid
• PubChem CID: 87519816
• 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-(3-methylpentanoyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid
• SMILES: CCC(C)CC(=O)N1CCN(c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cn2)CC1.CS(=O)(=O)O
• InChI: InChI=1S/C30H41N7O2.CH4O3S/c1-7-21(2)18-28(38)36-16-14-35(15-17-36)26-13-10-23(20-31-26)32-29(39)33-27-19-25(30(4,5)6)34-37(27)24-11-8-22(3)9-12-24;1-5(2,3)4/h8-13,19-21H,7,14-18H2,1-6H3,(H2,32,33,39);1H3,(H,2,3,4)
• InChIKey: JXXMVCVTGJQUGC-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 149.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	5.11
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-(3-methylpentanoyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methylpentanoyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid (CID 87519816) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methylpentanoyl)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-[6-[4-(3-methylpentanoyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methylpentanoyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid is CCC(C)CC(=O)N1CCN(c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cn2)CC1.CS(=O)(=O)O.

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

The InChIKey is JXXMVCVTGJQUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O2.CH4O3S/c1-7-21(2)18-28(38)36-16-14-35(15-17-36)26-13-10-23(20-31-26)32-29(39)33-27-19-25(30(4,5)6)34-37(27)24-11-8-22(3)9-12-24;1-5(2,3)4/h8-13,19-21H,7,14-18H2,1-6H3,(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-(3-methylpentanoyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methylpentanoyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid has a molecular weight of 627.81 g/mol, XLogP of 5.11, 7 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-(3-methylpentanoyl)piperazin-1-yl]-3-pyridinyl]urea;methanesulfonic acid is sourced from PubChem (CID 87519816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).