[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate

C33H37Cl2N7O5S — CID 87520385

About [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate

[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate (PubChem CID 87520385) has the molecular formula C33H37Cl2N7O5S and a molecular weight of 714.68 g/mol. Its IUPAC name is [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate.

Molecular Properties

• Compound Name: [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate
• PubChem CID: 87520385
• Molecular Formula: C33H37Cl2N7O5S
• Molecular Weight: 714.68 g/mol
• Exact Mass: 713.20
• IUPAC Name: [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2N(OS(C)(=O)=O)C(=O)Nc2ccc(N3CCN(C(=O)c4c(Cl)cccc4Cl)CC3)nc2C)cc1
• InChI: InChI=1S/C33H37Cl2N7O5S/c1-21-10-12-23(13-11-21)41-29(20-27(38-41)33(3,4)5)42(47-48(6,45)46)32(44)37-26-14-15-28(36-22(26)2)39-16-18-40(19-17-39)31(43)30-24(34)8-7-9-25(30)35/h7-15,20H,16-19H2,1-6H3,(H,37,44)
• InChIKey: GRCGQXCXPBCOFP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 129.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.68
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate?

The IUPAC name of [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate (CID 87520385) is [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate.

What is the SMILES notation for [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate?

The canonical SMILES for [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate is Cc1ccc(-n2nc(C(C)(C)C)cc2N(OS(C)(=O)=O)C(=O)Nc2ccc(N3CCN(C(=O)c4c(Cl)cccc4Cl)CC3)nc2C)cc1.

What is the InChIKey of [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate?

The InChIKey is GRCGQXCXPBCOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N7O5S/c1-21-10-12-23(13-11-21)41-29(20-27(38-41)33(3,4)5)42(47-48(6,45)46)32(44)37-26-14-15-28(36-22(26)2)39-16-18-40(19-17-39)31(43)30-24(34)8-7-9-25(30)35/h7-15,20H,16-19H2,1-6H3,(H,37,44).

What are the key properties of [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate?

[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate has a molecular weight of 714.68 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate is sourced from PubChem (CID 87520385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).