1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide

C39H52BrN3O6 — CID 169152372

About 1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide

1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide (PubChem CID 169152372) has the molecular formula C39H52BrN3O6 and a molecular weight of 738.76 g/mol. Its IUPAC name is 1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide
• PubChem CID: 169152372
• Molecular Formula: C39H52BrN3O6
• Molecular Weight: 738.76 g/mol
• Exact Mass: 737.30
• IUPAC Name: 1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)NC2(C(O)OC(C)(C)C)C3CC4CC(C3)CC2C4)nn1-c1ccc(OCCCBr)cc1C(C)C
• InChI: InChI=1S/C39H52BrN3O6/c1-23(2)29-21-28(48-15-9-14-40)12-13-31(29)43-32(35-33(46-6)10-8-11-34(35)47-7)22-30(42-43)36(44)41-39(37(45)49-38(3,4)5)26-17-24-16-25(19-26)20-27(39)18-24/h8,10-13,21-27,37,45H,9,14-20H2,1-7H3,(H,41,44)
• InChIKey: YZIOLYWNZINMSZ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 104.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.76
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide (CID 169152372) is 1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)NC2(C(O)OC(C)(C)C)C3CC4CC(C3)CC2C4)nn1-c1ccc(OCCCBr)cc1C(C)C.

What is the InChIKey of 1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide?

The InChIKey is YZIOLYWNZINMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52BrN3O6/c1-23(2)29-21-28(48-15-9-14-40)12-13-31(29)43-32(35-33(46-6)10-8-11-34(35)47-7)22-30(42-43)36(44)41-39(37(45)49-38(3,4)5)26-17-24-16-25(19-26)20-27(39)18-24/h8,10-13,21-27,37,45H,9,14-20H2,1-7H3,(H,41,44).

What are the key properties of 1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide?

1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide has a molecular weight of 738.76 g/mol, XLogP of 7.90, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-bromopropoxy)-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-adamantyl]pyrazole-3-carboxamide is sourced from PubChem (CID 169152372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).