4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

C20H22N8O6S — CID 121072521

About 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 121072521) has the molecular formula C20H22N8O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
• PubChem CID: 121072521
• Molecular Formula: C20H22N8O6S
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.14
• IUPAC Name: 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
• SMILES: Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)CC3)ncn2)n1
• InChI: InChI=1S/C20H22N8O6S/c1-13-8-14(2)26(23-13)20-11-19(21-12-22-20)24-4-6-25(7-5-24)35(33,34)16-9-17(27(29)30)15(3)18(10-16)28(31)32/h8-12H,4-7H2,1-3H3
• InChIKey: JHEWGUYBALLZLE-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 170.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?

The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 121072521) is 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.

What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?

The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)CC3)ncn2)n1.

What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?

The InChIKey is JHEWGUYBALLZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O6S/c1-13-8-14(2)26(23-13)20-11-19(21-12-22-20)24-4-6-25(7-5-24)35(33,34)16-9-17(27(29)30)15(3)18(10-16)28(31)32/h8-12H,4-7H2,1-3H3.

What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?

4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 502.51 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 121072521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).