[4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid

C14H14BN3O4 — CID 169006320

IUPAC[4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid
SMILESCOc1nccc2c1cnn2Cc1ccc(OB(O)O)cc1
InChIInChI=1S/C14H14BN3O4/c1-21-14-12-8-17-18(13(12)6-7-16-14)9-10-2-4-11(5-3-10)22-15(19)20/h2-8,19-20H,9H2,1H3
InChIKeyJNQMORWOLCMBGF-UHFFFAOYSA-N
MW299.10 g/mol
LogP0.84
Rot. Bonds5

About [4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid

[4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid (PubChem CID 169006320) has the molecular formula C14H14BN3O4 and a molecular weight of 299.10 g/mol. Its IUPAC name is [4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid
PubChem CID169006320
Molecular FormulaC14H14BN3O4
Molecular Weight299.10 g/mol
Exact Mass299.11
IUPAC Name[4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid
SMILESCOc1nccc2c1cnn2Cc1ccc(OB(O)O)cc1
InChIInChI=1S/C14H14BN3O4/c1-21-14-12-8-17-18(13(12)6-7-16-14)9-10-2-4-11(5-3-10)22-15(19)20/h2-8,19-20H,9H2,1H3
InChIKeyJNQMORWOLCMBGF-UHFFFAOYSA-N
XLogP0.84
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.10
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid (CID 169006320) is [4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid is COc1nccc2c1cnn2Cc1ccc(OB(O)O)cc1.
What is the InChIKey of [4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid?
The InChIKey is JNQMORWOLCMBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BN3O4/c1-21-14-12-8-17-18(13(12)6-7-16-14)9-10-2-4-11(5-3-10)22-15(19)20/h2-8,19-20H,9H2,1H3.
What are the key properties of [4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid?
[4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid has a molecular weight of 299.10 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 169006320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).