10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide

C35H45N4O5P — CID 153372154

About 10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide

10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide (PubChem CID 153372154) has the molecular formula C35H45N4O5P and a molecular weight of 632.74 g/mol. Its IUPAC name is 10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide.

Molecular Properties

• Compound Name: 10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide
• PubChem CID: 153372154
• Molecular Formula: C35H45N4O5P
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.31
• IUPAC Name: 10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide
• SMILES: C[C@@H](NC(=O)CCCCCCCCCP(O)(c1ccccc1)(c1ccccc1)c1cnn(C)c1)[C@H](O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C35H45N4O5P/c1-28(35(41)29-21-23-30(24-22-29)39(42)43)37-34(40)20-14-6-4-3-5-7-15-25-45(44,31-16-10-8-11-17-31,32-18-12-9-13-19-32)33-26-36-38(2)27-33/h8-13,16-19,21-24,26-28,35,41,44H,3-7,14-15,20,25H2,1-2H3,(H,37,40)/t28-,35+/m1/s1
• InChIKey: QMTRBAMCLQEWHJ-CVYDZTKKSA-N
• XLogP: 5.42
• TPSA: 130.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide?

The IUPAC name of 10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide (CID 153372154) is 10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide.

What is the SMILES notation for 10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide?

The canonical SMILES for 10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide is C[C@@H](NC(=O)CCCCCCCCCP(O)(c1ccccc1)(c1ccccc1)c1cnn(C)c1)[C@H](O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide?

The InChIKey is QMTRBAMCLQEWHJ-CVYDZTKKSA-N. The full InChI is InChI=1S/C35H45N4O5P/c1-28(35(41)29-21-23-30(24-22-29)39(42)43)37-34(40)20-14-6-4-3-5-7-15-25-45(44,31-16-10-8-11-17-31,32-18-12-9-13-19-32)33-26-36-38(2)27-33/h8-13,16-19,21-24,26-28,35,41,44H,3-7,14-15,20,25H2,1-2H3,(H,37,40)/t28-,35+/m1/s1.

What are the key properties of 10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide?

10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide has a molecular weight of 632.74 g/mol, XLogP of 5.42, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[hydroxy-(1-methylpyrazol-4-yl)-diphenyl-λ5-phosphanyl]-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]decanamide is sourced from PubChem (CID 153372154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).