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

C28H24N6O4 — CID 136865084

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

(7R)-5-methyl-3-N-(4-methylphenyl)-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136865084) has the molecular formula C28H24N6O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is (7R)-5-methyl-3-N-(4-methylphenyl)-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

• Compound Name: (7R)-5-methyl-3-N-(4-methylphenyl)-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• PubChem CID: 136865084
• Molecular Formula: C28H24N6O4
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.19
• IUPAC Name: (7R)-5-methyl-3-N-(4-methylphenyl)-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2ncc(C(=O)Nc3ccc(C)cc3)c2N1
• InChI: InChI=1S/C28H24N6O4/c1-17-8-12-21(13-9-17)31-27(35)23-16-29-33-25(19-10-14-22(15-11-19)34(37)38)24(18(2)30-26(23)33)28(36)32-20-6-4-3-5-7-20/h3-16,25,30H,1-2H3,(H,31,35)(H,32,36)/t25-/m1/s1
• InChIKey: OSKOCVDFZPOACV-RUZDIDTESA-N
• XLogP: 5.28
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	5.28
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 (7R)-5-methyl-3-N-(4-methylphenyl)-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The IUPAC name of (7R)-5-methyl-3-N-(4-methylphenyl)-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 136865084) is (7R)-5-methyl-3-N-(4-methylphenyl)-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

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

The canonical SMILES for (7R)-5-methyl-3-N-(4-methylphenyl)-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2ncc(C(=O)Nc3ccc(C)cc3)c2N1.

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

The InChIKey is OSKOCVDFZPOACV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H24N6O4/c1-17-8-12-21(13-9-17)31-27(35)23-16-29-33-25(19-10-14-22(15-11-19)34(37)38)24(18(2)30-26(23)33)28(36)32-20-6-4-3-5-7-20/h3-16,25,30H,1-2H3,(H,31,35)(H,32,36)/t25-/m1/s1.

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

(7R)-5-methyl-3-N-(4-methylphenyl)-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 508.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-5-methyl-3-N-(4-methylphenyl)-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136865084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).