1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C25H28F3N7O3 — CID 147037379

About 1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 147037379) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• PubChem CID: 147037379
• Molecular Formula: C25H28F3N7O3
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.22
• IUPAC Name: 1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• SMILES: CN1CCN(c2ccc(OC(F)(F)F)c(Cc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1
• InChI: InChI=1S/C25H28F3N7O3/c1-33-6-8-34(9-7-33)17-3-5-19(38-25(26,27)28)16(12-17)13-20-30-14-15-2-4-18-22(24(29)37)32-35(10-11-36)23(18)21(15)31-20/h3,5,12,14,36H,2,4,6-11,13H2,1H3,(H2,29,37)
• InChIKey: AYTSFISKEVJJGW-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)phenyl]methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The IUPAC name of 1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 147037379) is 1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

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

The canonical SMILES for 1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CN1CCN(c2ccc(OC(F)(F)F)c(Cc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1.

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

The InChIKey is AYTSFISKEVJJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-33-6-8-34(9-7-33)17-3-5-19(38-25(26,27)28)16(12-17)13-20-30-14-15-2-4-18-22(24(29)37)32-35(10-11-36)23(18)21(15)31-20/h3,5,12,14,36H,2,4,6-11,13H2,1H3,(H2,29,37).

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

1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 147037379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).