(7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C30H28N6O4 — CID 136680137

About (7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

(7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136680137) has the molecular formula C30H28N6O4 and a molecular weight of 536.59 g/mol. Its IUPAC name is (7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

• Compound Name: (7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• PubChem CID: 136680137
• Molecular Formula: C30H28N6O4
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.22
• IUPAC Name: (7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccccc2[N+](=O)[O-])n2ncc(C(=O)Nc3ccc(C)cc3)c2N1
• InChI: InChI=1S/C30H28N6O4/c1-17-9-12-21(13-10-17)33-29(37)23-16-31-35-27(22-7-5-6-8-25(22)36(39)40)26(20(4)32-28(23)35)30(38)34-24-14-11-18(2)15-19(24)3/h5-16,27,32H,1-4H3,(H,33,37)(H,34,38)/t27-/m0/s1
• InChIKey: JNVVNKIFKHAWLH-MHZLTWQESA-N
• XLogP: 5.90
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The IUPAC name of (7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 136680137) is (7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

What is the SMILES notation for (7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The canonical SMILES for (7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccccc2[N+](=O)[O-])n2ncc(C(=O)Nc3ccc(C)cc3)c2N1.

What is the InChIKey of (7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The InChIKey is JNVVNKIFKHAWLH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H28N6O4/c1-17-9-12-21(13-10-17)33-29(37)23-16-31-35-27(22-7-5-6-8-25(22)36(39)40)26(20(4)32-28(23)35)30(38)34-24-14-11-18(2)15-19(24)3/h5-16,27,32H,1-4H3,(H,33,37)(H,34,38)/t27-/m0/s1.

What are the key properties of (7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

(7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 536.59 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136680137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).