(4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid

C9H8BBrN2O4 — CID 146160587

IUPAC(4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid
SMILESCOC(=O)c1cnn2cc(B(O)O)cc(Br)c12
InChIInChI=1S/C9H8BBrN2O4/c1-17-9(14)6-3-12-13-4-5(10(15)16)2-7(11)8(6)13/h2-4,15-16H,1H3
InChIKeyJWDCRMWUKIXUAP-UHFFFAOYSA-N
MW298.89 g/mol
LogP-0.44
Rot. Bonds2

About (4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid

(4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid (PubChem CID 146160587) has the molecular formula C9H8BBrN2O4 and a molecular weight of 298.89 g/mol. Its IUPAC name is (4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid.

Molecular Properties

Compound Name(4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid
PubChem CID146160587
Molecular FormulaC9H8BBrN2O4
Molecular Weight298.89 g/mol
Exact Mass297.98
IUPAC Name(4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid
SMILESCOC(=O)c1cnn2cc(B(O)O)cc(Br)c12
InChIInChI=1S/C9H8BBrN2O4/c1-17-9(14)6-3-12-13-4-5(10(15)16)2-7(11)8(6)13/h2-4,15-16H,1H3
InChIKeyJWDCRMWUKIXUAP-UHFFFAOYSA-N
XLogP-0.44
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.89
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid?
The IUPAC name of (4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid (CID 146160587) is (4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid.
What is the SMILES notation for (4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid?
The canonical SMILES for (4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid is COC(=O)c1cnn2cc(B(O)O)cc(Br)c12.
What is the InChIKey of (4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid?
The InChIKey is JWDCRMWUKIXUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BBrN2O4/c1-17-9(14)6-3-12-13-4-5(10(15)16)2-7(11)8(6)13/h2-4,15-16H,1H3.
What are the key properties of (4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid?
(4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid has a molecular weight of 298.89 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methoxycarbonylpyrazolo[1,5-a]pyridin-6-yl)boronic acid is sourced from PubChem (CID 146160587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).