(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid

C8H11BN2O3 — CID 178040659

IUPAC(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid
SMILESO=C1CCCCn2nc(B(O)O)cc21
InChIInChI=1S/C8H11BN2O3/c12-7-3-1-2-4-11-6(7)5-8(10-11)9(13)14/h5,13-14H,1-4H2
InChIKeyZKYXBPQYPRLRKQ-UHFFFAOYSA-N
MW194.00 g/mol
LogP-1.07
Rot. Bonds1

About (4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid

(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid (PubChem CID 178040659) has the molecular formula C8H11BN2O3 and a molecular weight of 194.00 g/mol. Its IUPAC name is (4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid.

Molecular Properties

Compound Name(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid
PubChem CID178040659
Molecular FormulaC8H11BN2O3
Molecular Weight194.00 g/mol
Exact Mass194.09
IUPAC Name(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid
SMILESO=C1CCCCn2nc(B(O)O)cc21
InChIInChI=1S/C8H11BN2O3/c12-7-3-1-2-4-11-6(7)5-8(10-11)9(13)14/h5,13-14H,1-4H2
InChIKeyZKYXBPQYPRLRKQ-UHFFFAOYSA-N
XLogP-1.07
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.00
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
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 (4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid?
The IUPAC name of (4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid (CID 178040659) is (4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid.
What is the SMILES notation for (4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid?
The canonical SMILES for (4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid is O=C1CCCCn2nc(B(O)O)cc21.
What is the InChIKey of (4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid?
The InChIKey is ZKYXBPQYPRLRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BN2O3/c12-7-3-1-2-4-11-6(7)5-8(10-11)9(13)14/h5,13-14H,1-4H2.
What are the key properties of (4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid?
(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid has a molecular weight of 194.00 g/mol, XLogP of -1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid is sourced from PubChem (CID 178040659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).