4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid

C23H17F6N5O3 — CID 136764234

About 4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid

4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 136764234) has the molecular formula C23H17F6N5O3 and a molecular weight of 525.41 g/mol. Its IUPAC name is 4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid
• PubChem CID: 136764234
• Molecular Formula: C23H17F6N5O3
• Molecular Weight: 525.41 g/mol
• Exact Mass: 525.12
• IUPAC Name: 4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(/C=N\NC(=O)c2cc3n(n2)[C@@H](C(F)(F)C(F)(F)F)C[C@H](c2ccc(F)cc2)N3)cc1
• InChI: InChI=1S/C23H17F6N5O3/c24-15-7-5-13(6-8-15)16-9-18(22(25,26)23(27,28)29)34-19(31-16)10-17(33-34)20(35)32-30-11-12-1-3-14(4-2-12)21(36)37/h1-8,10-11,16,18,31H,9H2,(H,32,35)(H,36,37)/b30-11-/t16-,18-/m1/s1
• InChIKey: WXLKWAPCIRHLQK-AWRYSPIRSA-N
• XLogP: 4.78
• TPSA: 108.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid?

The IUPAC name of 4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid (CID 136764234) is 4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid.

What is the SMILES notation for 4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid?

The canonical SMILES for 4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=N\NC(=O)c2cc3n(n2)[C@@H](C(F)(F)C(F)(F)F)C[C@H](c2ccc(F)cc2)N3)cc1.

What is the InChIKey of 4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid?

The InChIKey is WXLKWAPCIRHLQK-AWRYSPIRSA-N. The full InChI is InChI=1S/C23H17F6N5O3/c24-15-7-5-13(6-8-15)16-9-18(22(25,26)23(27,28)29)34-19(31-16)10-17(33-34)20(35)32-30-11-12-1-3-14(4-2-12)21(36)37/h1-8,10-11,16,18,31H,9H2,(H,32,35)(H,36,37)/b30-11-/t16-,18-/m1/s1.

What are the key properties of 4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid?

4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 525.41 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 136764234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).