potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C23H23F3KN7O3 — CID 68668478

About potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 68668478) has the molecular formula C23H23F3KN7O3 and a molecular weight of 541.58 g/mol. Its IUPAC name is potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
• PubChem CID: 68668478
• Molecular Formula: C23H23F3KN7O3
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.15
• IUPAC Name: potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
• SMILES: CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(=O)[O-])nn3C)CC4)c2)CC1.[K+]
• InChI: InChI=1S/C23H24F3N7O3.K/c1-31-7-9-33(10-8-31)14-4-6-17(36-23(24,25)26)16(11-14)28-22-27-12-13-3-5-15-19(21(34)35)30-32(2)20(15)18(13)29-22;/h4,6,11-12H,3,5,7-10H2,1-2H3,(H,34,35)(H,27,28,29);/q;+1/p-1
• InChIKey: UTYXVPANAJNWDM-UHFFFAOYSA-M
• XLogP: -1.26
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	1
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 potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

The IUPAC name of potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 68668478) is potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

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

The canonical SMILES for potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(=O)[O-])nn3C)CC4)c2)CC1.[K+].

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

The InChIKey is UTYXVPANAJNWDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24F3N7O3.K/c1-31-7-9-33(10-8-31)14-4-6-17(36-23(24,25)26)16(11-14)28-22-27-12-13-3-5-15-19(21(34)35)30-32(2)20(15)18(13)29-22;/h4,6,11-12H,3,5,7-10H2,1-2H3,(H,34,35)(H,27,28,29);/q;+1/p-1.

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

potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 541.58 g/mol, XLogP of -1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 68668478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).