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

C29H26N6O5 — CID 135889987

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

6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135889987) has the molecular formula C29H26N6O5 and a molecular weight of 538.56 g/mol. Its IUPAC name is 6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• PubChem CID: 135889987
• Molecular Formula: C29H26N6O5
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.20
• IUPAC Name: 6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn3C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C29H26N6O5/c1-17-7-9-20(10-8-17)32-28(36)24-16-30-34-26(19-5-4-6-22(15-19)35(38)39)25(18(2)31-27(24)34)29(37)33-21-11-13-23(40-3)14-12-21/h4-16,26,31H,1-3H3,(H,32,36)(H,33,37)
• InChIKey: FNYDWJUVKLWRMT-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 140.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 135889987) is 6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

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

The canonical SMILES for 6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn3C2c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is FNYDWJUVKLWRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O5/c1-17-7-9-20(10-8-17)32-28(36)24-16-30-34-26(19-5-4-6-22(15-19)35(38)39)25(18(2)31-27(24)34)29(37)33-21-11-13-23(40-3)14-12-21/h4-16,26,31H,1-3H3,(H,32,36)(H,33,37).

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

6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 538.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135889987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).