[3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid

C23H17BClN3O3 — CID 155511624

IUPAC[3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid
SMILESCOc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2cc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17BClN3O3/c1-31-23-15(3-2-4-19(23)24(29)30)22-16(13-5-7-14(25)8-6-13)11-17-18-12-26-28-21(18)10-9-20(17)27-22/h2-12,29-30H,1H3,(H,26,28)
InChIKeyUVLPFHOKQGIMJZ-UHFFFAOYSA-N
MW429.67 g/mol
LogP3.79
Rot. Bonds4

About [3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid

[3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid (PubChem CID 155511624) has the molecular formula C23H17BClN3O3 and a molecular weight of 429.67 g/mol. Its IUPAC name is [3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid
PubChem CID155511624
Molecular FormulaC23H17BClN3O3
Molecular Weight429.67 g/mol
Exact Mass429.11
IUPAC Name[3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid
SMILESCOc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2cc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17BClN3O3/c1-31-23-15(3-2-4-19(23)24(29)30)22-16(13-5-7-14(25)8-6-13)11-17-18-12-26-28-21(18)10-9-20(17)27-22/h2-12,29-30H,1H3,(H,26,28)
InChIKeyUVLPFHOKQGIMJZ-UHFFFAOYSA-N
XLogP3.79
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.67
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid?
The IUPAC name of [3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid (CID 155511624) is [3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid.
What is the SMILES notation for [3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid?
The canonical SMILES for [3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid is COc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2cc1-c1ccc(Cl)cc1.
What is the InChIKey of [3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid?
The InChIKey is UVLPFHOKQGIMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BClN3O3/c1-31-23-15(3-2-4-19(23)24(29)30)22-16(13-5-7-14(25)8-6-13)11-17-18-12-26-28-21(18)10-9-20(17)27-22/h2-12,29-30H,1H3,(H,26,28).
What are the key properties of [3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid?
[3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid has a molecular weight of 429.67 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 155511624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).