1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid

C24H26F3N7O4 — CID 59454366

About 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid

1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid (PubChem CID 59454366) has the molecular formula C24H26F3N7O4 and a molecular weight of 533.51 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
• PubChem CID: 59454366
• Molecular Formula: C24H26F3N7O4
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.20
• IUPAC Name: 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
• SMILES: CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(=O)O)nn3CCO)CC4)c2)CC1
• InChI: InChI=1S/C24H26F3N7O4/c1-32-6-8-33(9-7-32)15-3-5-18(38-24(25,26)27)17(12-15)29-23-28-13-14-2-4-16-20(22(36)37)31-34(10-11-35)21(16)19(14)30-23/h3,5,12-13,35H,2,4,6-11H2,1H3,(H,36,37)(H,28,29,30)
• InChIKey: BEMNERLWLCEYBI-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 128.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?

The IUPAC name of 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid (CID 59454366) is 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid.

What is the SMILES notation for 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?

The canonical SMILES for 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(=O)O)nn3CCO)CC4)c2)CC1.

What is the InChIKey of 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?

The InChIKey is BEMNERLWLCEYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O4/c1-32-6-8-33(9-7-32)15-3-5-18(38-24(25,26)27)17(12-15)29-23-28-13-14-2-4-16-20(22(36)37)31-34(10-11-35)21(16)19(14)30-23/h3,5,12-13,35H,2,4,6-11H2,1H3,(H,36,37)(H,28,29,30).

What are the key properties of 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?

1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid has a molecular weight of 533.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid is sourced from PubChem (CID 59454366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).