5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C21H27N7O3S — CID 75260118

About 5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 75260118) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 75260118
• Molecular Formula: C21H27N7O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.19
• IUPAC Name: 5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• SMILES: Cc1ccccc1Cn1ccc(NC(=O)C2CC(c3cn(C)nc3C)NS(=O)(=O)N2C)n1
• InChI: InChI=1S/C21H27N7O3S/c1-14-7-5-6-8-16(14)12-28-10-9-20(24-28)22-21(29)19-11-18(25-32(30,31)27(19)4)17-13-26(3)23-15(17)2/h5-10,13,18-19,25H,11-12H2,1-4H3,(H,22,24,29)
• InChIKey: MVVDQEBPAONHAU-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 114.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of 5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 75260118) is 5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for 5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for 5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is Cc1ccccc1Cn1ccc(NC(=O)C2CC(c3cn(C)nc3C)NS(=O)(=O)N2C)n1.

What is the InChIKey of 5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is MVVDQEBPAONHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-14-7-5-6-8-16(14)12-28-10-9-20(24-28)22-21(29)19-11-18(25-32(30,31)27(19)4)17-13-26(3)23-15(17)2/h5-10,13,18-19,25H,11-12H2,1-4H3,(H,22,24,29).

What are the key properties of 5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 75260118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).