2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one

C27H30N4O4 — CID 59119441

About 2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one

2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one (PubChem CID 59119441) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one
• PubChem CID: 59119441
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: 2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one
• SMILES: Cc1cc(=O)[nH]n1-c1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
• InChI: InChI=1S/C27H30N4O4/c1-18-14-27(35)30-31(18)24-9-7-23(8-10-24)29-22-5-2-19(3-6-22)12-13-28-16-26(34)20-4-11-25(33)21(15-20)17-32/h2-11,14-15,26,28-29,32-34H,12-13,16-17H2,1H3,(H,30,35)
• InChIKey: PYXHGSGOJYUZOZ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 122.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one?

The IUPAC name of 2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one (CID 59119441) is 2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one.

What is the SMILES notation for 2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one?

The canonical SMILES for 2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one is Cc1cc(=O)[nH]n1-c1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one?

The InChIKey is PYXHGSGOJYUZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-18-14-27(35)30-31(18)24-9-7-23(8-10-24)29-22-5-2-19(3-6-22)12-13-28-16-26(34)20-4-11-25(33)21(15-20)17-32/h2-11,14-15,26,28-29,32-34H,12-13,16-17H2,1H3,(H,30,35).

What are the key properties of 2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one?

2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one has a molecular weight of 474.56 g/mol, XLogP of 3.28, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 59119441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).