8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one

C52H41ClN10O7 — CID 158850533

About 8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one

8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one (PubChem CID 158850533) has the molecular formula C52H41ClN10O7 and a molecular weight of 962.47 g/mol. Its IUPAC name is 8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

• Compound Name: 8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one
• PubChem CID: 158850533
• Molecular Formula: C52H41ClN10O7
• Molecular Weight: 962.47 g/mol
• Exact Mass: 961.34
• IUPAC Name: 8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one
• SMILES: [2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4cc(C)ccc43)c2=O)cc1.[2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4cc(CO)ccc43)c2=O)cn1.[2H]C([2H])([2H])Oc1ccccc1-n1[nH]c2c(cnc3ccc(Cl)cc32)c1=O
• InChI: InChI=1S/C18H15N3O2.C17H12ClN3O2.C17H14N4O3/c1-11-3-8-14-16(9-11)19-10-15-17(14)20-21(18(15)22)12-4-6-13(23-2)7-5-12;1-23-15-5-3-2-4-14(15)21-17(22)12-9-19-13-7-6-10(18)8-11(13)16(12)20-21;1-24-15-5-3-11(7-19-15)21-17(23)13-8-18-14-6-10(9-22)2-4-12(14)16(13)20-21/h3-10,20H,1-2H3;2-9,20H,1H3;2-8,20,22H,9H2,1H3/i2D3;2*1D3
• InChIKey: UKBYKUGYMFVYIE-FDXOGHRLSA-N
• XLogP: 8.48
• TPSA: 212.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.47
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one?

The IUPAC name of 8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one (CID 158850533) is 8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one.

What is the SMILES notation for 8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one?

The canonical SMILES for 8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one is [2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4cc(C)ccc43)c2=O)cc1.[2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4cc(CO)ccc43)c2=O)cn1.[2H]C([2H])([2H])Oc1ccccc1-n1[nH]c2c(cnc3ccc(Cl)cc32)c1=O.

What is the InChIKey of 8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one?

The InChIKey is UKBYKUGYMFVYIE-FDXOGHRLSA-N. The full InChI is InChI=1S/C18H15N3O2.C17H12ClN3O2.C17H14N4O3/c1-11-3-8-14-16(9-11)19-10-15-17(14)20-21(18(15)22)12-4-6-13(23-2)7-5-12;1-23-15-5-3-2-4-14(15)21-17(22)12-9-19-13-7-6-10(18)8-11(13)16(12)20-21;1-24-15-5-3-11(7-19-15)21-17(23)13-8-18-14-6-10(9-22)2-4-12(14)16(13)20-21/h3-10,20H,1-2H3;2-9,20H,1H3;2-8,20,22H,9H2,1H3/i2D3;2*1D3.

What are the key properties of 8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one?

8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 962.47 g/mol, XLogP of 8.48, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-(hydroxymethyl)-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 158850533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).