Bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one

C₇₆H₈₅Cl₅N₂₀O₈ — CID 158616771

About Bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one

Bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one (PubChem CID 158616771) has the molecular formula C₇₆H₈₅Cl₅N₂₀O₈ and a molecular weight of 1583.91 g/mol. Its IUPAC name is bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one.

Molecular Properties

• Compound Name: Bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one
• PubChem CID: 158616771
• Molecular Formula: C₇₆H₈₅Cl₅N₂₀O₈
• Molecular Weight: 1583.91 g/mol
• Exact Mass: 1580.53
• IUPAC Name: bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one
• SMILES: Cc1[nH]nc2c1c(=O)n(C)c1c(CCCCN)cc(Cl)cc21.Cc1[nH]nc2c1c(=O)n(C)c1c(CCCCN)cc(Cl)cc21.Cc1[nH]nc2c1c(=O)n(C)c1c(CCCN)cc(Cl)cc21.Cc1[nH]nc2c1c(=O)n(C)c1c(CCCO)cc(Cl)cc21.Cc1[nH]nc2c1c(=O)n(CCCN)c1c([N+](=O)[O-])cc(Cl)cc21
• InChI: InChI=1S/2C16H19ClN4O.C15H17ClN4O.C15H16ClN3O2.C14H14ClN5O3/c2*1-9-13-14(20-19-9)12-8-11(17)7-10(5-3-4-6-18)15(12)21(2)16(13)22;1-8-12-13(19-18-8)11-7-10(16)6-9(4-3-5-17)14(11)20(2)15(12)21;1-8-12-13(18-17-8)11-7-10(16)6-9(4-3-5-20)14(11)19(2)15(12)21;1-7-11-12(18-17-7)9-5-8(15)6-10(20(22)23)13(9)19(14(11)21)4-2-3-16/h2*7-8H,3-6,18H2,1-2H3,(H,19,20);6-7H,3-5,17H2,1-2H3,(H,18,19);6-7,20H,3-5H2,1-2H3,(H,17,18);5-6H,2-4,16H2,1H3,(H,17,18)
• InChIKey: HXMKBHWMKHTXSJ-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 420.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1583.91
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one?

The IUPAC name of Bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one (CID 158616771) is bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one.

What is the SMILES notation for Bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one?

The canonical SMILES for Bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one is Cc1[nH]nc2c1c(=O)n(C)c1c(CCCCN)cc(Cl)cc21.Cc1[nH]nc2c1c(=O)n(C)c1c(CCCCN)cc(Cl)cc21.Cc1[nH]nc2c1c(=O)n(C)c1c(CCCN)cc(Cl)cc21.Cc1[nH]nc2c1c(=O)n(C)c1c(CCCO)cc(Cl)cc21.Cc1[nH]nc2c1c(=O)n(CCCN)c1c([N+](=O)[O-])cc(Cl)cc21.

What is the InChIKey of Bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one?

The InChIKey is HXMKBHWMKHTXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19ClN4O.C15H17ClN4O.C15H16ClN3O2.C14H14ClN5O3/c2*1-9-13-14(20-19-9)12-8-11(17)7-10(5-3-4-6-18)15(12)21(2)16(13)22;1-8-12-13(19-18-8)11-7-10(16)6-9(4-3-5-17)14(11)20(2)15(12)21;1-8-12-13(18-17-8)11-7-10(16)6-9(4-3-5-20)14(11)19(2)15(12)21;1-7-11-12(18-17-7)9-5-8(15)6-10(20(22)23)13(9)19(14(11)21)4-2-3-16/h2*7-8H,3-6,18H2,1-2H3,(H,19,20);6-7H,3-5,17H2,1-2H3,(H,18,19);6-7,20H,3-5H2,1-2H3,(H,17,18);5-6H,2-4,16H2,1H3,(H,17,18).

What are the key properties of Bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one?

Bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one has a molecular weight of 1583.91 g/mol, XLogP of 11.98, 18 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(6-(4-aminobutyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one);6-(3-aminopropyl)-8-chloro-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one;5-(3-aminopropyl)-8-chloro-3-methyl-6-nitro-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-6-(3-hydroxypropyl)-3,5-dimethyl-2H-pyrazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 158616771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158616771 — identifiers, structure, computed properties (public domain)

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