[3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid

C23H16BF2N3O3 — CID 155542862

IUPAC[3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid
SMILESCOc1c(B(O)O)cccc1-c1cc(-c2cc(F)cc(F)c2)c2c(ccc3[nH]ncc32)n1
InChIInChI=1S/C23H16BF2N3O3/c1-32-23-15(3-2-4-18(23)24(30)31)21-10-16(12-7-13(25)9-14(26)8-12)22-17-11-27-29-19(17)5-6-20(22)28-21/h2-11,30-31H,1H3,(H,27,29)
InChIKeyNTZDFOFIHAWSCS-UHFFFAOYSA-N
MW431.21 g/mol
LogP3.41
Rot. Bonds4

About [3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid

[3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid (PubChem CID 155542862) has the molecular formula C23H16BF2N3O3 and a molecular weight of 431.21 g/mol. Its IUPAC name is [3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid
PubChem CID155542862
Molecular FormulaC23H16BF2N3O3
Molecular Weight431.21 g/mol
Exact Mass431.13
IUPAC Name[3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid
SMILESCOc1c(B(O)O)cccc1-c1cc(-c2cc(F)cc(F)c2)c2c(ccc3[nH]ncc32)n1
InChIInChI=1S/C23H16BF2N3O3/c1-32-23-15(3-2-4-18(23)24(30)31)21-10-16(12-7-13(25)9-14(26)8-12)22-17-11-27-29-19(17)5-6-20(22)28-21/h2-11,30-31H,1H3,(H,27,29)
InChIKeyNTZDFOFIHAWSCS-UHFFFAOYSA-N
XLogP3.41
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.21
LogP ≤ 53.41
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-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid?
The IUPAC name of [3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid (CID 155542862) is [3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid.
What is the SMILES notation for [3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid?
The canonical SMILES for [3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid is COc1c(B(O)O)cccc1-c1cc(-c2cc(F)cc(F)c2)c2c(ccc3[nH]ncc32)n1.
What is the InChIKey of [3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid?
The InChIKey is NTZDFOFIHAWSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BF2N3O3/c1-32-23-15(3-2-4-18(23)24(30)31)21-10-16(12-7-13(25)9-14(26)8-12)22-17-11-27-29-19(17)5-6-20(22)28-21/h2-11,30-31H,1H3,(H,27,29).
What are the key properties of [3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid?
[3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid has a molecular weight of 431.21 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[9-(3,5-difluorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 155542862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).