4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol

C28H33N3O — CID 45214541

About 4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol

4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 45214541) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is 4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol
• PubChem CID: 45214541
• Molecular Formula: C28H33N3O
• Molecular Weight: 427.59 g/mol
• Exact Mass: 427.26
• IUPAC Name: 4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol
• SMILES: Cc1ccc(-n2ncc3c2CC(C)(C)CC3NCc2ccc(C#CC(C)(C)O)cc2)cc1
• InChI: InChI=1S/C28H33N3O/c1-20-6-12-23(13-7-20)31-26-17-27(2,3)16-25(24(26)19-30-31)29-18-22-10-8-21(9-11-22)14-15-28(4,5)32/h6-13,19,25,29,32H,16-18H2,1-5H3
• InChIKey: HFSGYELFMPYKRW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 50.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol (CID 45214541) is 4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol is Cc1ccc(-n2ncc3c2CC(C)(C)CC3NCc2ccc(C#CC(C)(C)O)cc2)cc1.

What is the InChIKey of 4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol?

The InChIKey is HFSGYELFMPYKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O/c1-20-6-12-23(13-7-20)31-26-17-27(2,3)16-25(24(26)19-30-31)29-18-22-10-8-21(9-11-22)14-15-28(4,5)32/h6-13,19,25,29,32H,16-18H2,1-5H3.

What are the key properties of 4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol?

4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 427.59 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 45214541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).