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

C27H21FN6O4 — CID 136768197

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

(7S)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136768197) has the molecular formula C27H21FN6O4 and a molecular weight of 512.50 g/mol. Its IUPAC name is (7S)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

• Compound Name: (7S)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• PubChem CID: 136768197
• Molecular Formula: C27H21FN6O4
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.16
• IUPAC Name: (7S)-3-N-(4-fluorophenyl)-5-methyl-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(F)cc3)c2N1
• InChI: InChI=1S/C27H21FN6O4/c1-16-23(27(36)32-19-5-3-2-4-6-19)24(17-7-13-21(14-8-17)34(37)38)33-25(30-16)22(15-29-33)26(35)31-20-11-9-18(28)10-12-20/h2-15,24,30H,1H3,(H,31,35)(H,32,36)/t24-/m0/s1
• InChIKey: RTJYKHHBLOAEIP-DEOSSOPVSA-N
• XLogP: 5.11
• 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	512.50
LogP ≤ 5	5.11
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)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The IUPAC name of (7S)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 136768197) is (7S)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

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

The canonical SMILES for (7S)-3-N-(4-fluorophenyl)-5-methyl-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(F)cc3)c2N1.

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

The InChIKey is RTJYKHHBLOAEIP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H21FN6O4/c1-16-23(27(36)32-19-5-3-2-4-6-19)24(17-7-13-21(14-8-17)34(37)38)33-25(30-16)22(15-29-33)26(35)31-20-11-9-18(28)10-12-20/h2-15,24,30H,1H3,(H,31,35)(H,32,36)/t24-/m0/s1.

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

(7S)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 512.50 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136768197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).