[2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid

C18H16BN3O3 — CID 155558093

IUPAC[2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid
SMILESCOc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2cc1C
InChIInChI=1S/C18H16BN3O3/c1-10-8-12-13-9-20-22-16(13)7-6-15(12)21-17(10)11-4-3-5-14(19(23)24)18(11)25-2/h3-9,23-24H,1-2H3,(H,20,22)
InChIKeyBPRQMWIWQSKWDJ-UHFFFAOYSA-N
MW333.16 g/mol
LogP1.77
Rot. Bonds3

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

[2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid (PubChem CID 155558093) has the molecular formula C18H16BN3O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is [2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid
PubChem CID155558093
Molecular FormulaC18H16BN3O3
Molecular Weight333.16 g/mol
Exact Mass333.13
IUPAC Name[2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid
SMILESCOc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2cc1C
InChIInChI=1S/C18H16BN3O3/c1-10-8-12-13-9-20-22-16(13)7-6-15(12)21-17(10)11-4-3-5-14(19(23)24)18(11)25-2/h3-9,23-24H,1-2H3,(H,20,22)
InChIKeyBPRQMWIWQSKWDJ-UHFFFAOYSA-N
XLogP1.77
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid?
The IUPAC name of [2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid (CID 155558093) is [2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid?
The canonical SMILES for [2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid is COc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2cc1C.
What is the InChIKey of [2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid?
The InChIKey is BPRQMWIWQSKWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BN3O3/c1-10-8-12-13-9-20-22-16(13)7-6-15(12)21-17(10)11-4-3-5-14(19(23)24)18(11)25-2/h3-9,23-24H,1-2H3,(H,20,22).
What are the key properties of [2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid?
[2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid has a molecular weight of 333.16 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid is sourced from PubChem (CID 155558093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).