N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide

C23H30N4O3 — CID 144821966

About N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide

N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide (PubChem CID 144821966) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide
• PubChem CID: 144821966
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide
• SMILES: CC1=C(O)C(CN(C)C(=O)c2ccc(CCNCC(O)c3ccccc3)cc2)NN1
• InChI: InChI=1S/C23H30N4O3/c1-16-22(29)20(26-25-16)15-27(2)23(30)19-10-8-17(9-11-19)12-13-24-14-21(28)18-6-4-3-5-7-18/h3-11,20-21,24-26,28-29H,12-15H2,1-2H3
• InChIKey: WWMJEKCGWYBKBF-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 96.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide?

The IUPAC name of N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide (CID 144821966) is N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide.

What is the SMILES notation for N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide?

The canonical SMILES for N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide is CC1=C(O)C(CN(C)C(=O)c2ccc(CCNCC(O)c3ccccc3)cc2)NN1.

What is the InChIKey of N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide?

The InChIKey is WWMJEKCGWYBKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-16-22(29)20(26-25-16)15-27(2)23(30)19-10-8-17(9-11-19)12-13-24-14-21(28)18-6-4-3-5-7-18/h3-11,20-21,24-26,28-29H,12-15H2,1-2H3.

What are the key properties of N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide?

N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide has a molecular weight of 410.52 g/mol, XLogP of 1.89, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 144821966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).