[1-(4-cyanophenyl)pyrazol-4-yl]boronic acid

C10H8BN3O2 — CID 66521545

IUPAC[1-(4-cyanophenyl)pyrazol-4-yl]boronic acid
SMILESN#Cc1ccc(-n2cc(B(O)O)cn2)cc1
InChIInChI=1S/C10H8BN3O2/c12-5-8-1-3-10(4-2-8)14-7-9(6-13-14)11(15)16/h1-4,6-7,15-16H
InChIKeyVBLADWVJFFHFPB-UHFFFAOYSA-N
MW213.00 g/mol
LogP-0.58
Rot. Bonds2

About [1-(4-cyanophenyl)pyrazol-4-yl]boronic acid

[1-(4-cyanophenyl)pyrazol-4-yl]boronic acid (PubChem CID 66521545) has the molecular formula C10H8BN3O2 and a molecular weight of 213.00 g/mol. Its IUPAC name is [1-(4-cyanophenyl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(4-cyanophenyl)pyrazol-4-yl]boronic acid
PubChem CID66521545
Molecular FormulaC10H8BN3O2
Molecular Weight213.00 g/mol
Exact Mass213.07
IUPAC Name[1-(4-cyanophenyl)pyrazol-4-yl]boronic acid
SMILESN#Cc1ccc(-n2cc(B(O)O)cn2)cc1
InChIInChI=1S/C10H8BN3O2/c12-5-8-1-3-10(4-2-8)14-7-9(6-13-14)11(15)16/h1-4,6-7,15-16H
InChIKeyVBLADWVJFFHFPB-UHFFFAOYSA-N
XLogP-0.58
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.00
LogP ≤ 5-0.58
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 [1-(4-cyanophenyl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-(4-cyanophenyl)pyrazol-4-yl]boronic acid (CID 66521545) is [1-(4-cyanophenyl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-(4-cyanophenyl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-(4-cyanophenyl)pyrazol-4-yl]boronic acid is N#Cc1ccc(-n2cc(B(O)O)cn2)cc1.
What is the InChIKey of [1-(4-cyanophenyl)pyrazol-4-yl]boronic acid?
The InChIKey is VBLADWVJFFHFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BN3O2/c12-5-8-1-3-10(4-2-8)14-7-9(6-13-14)11(15)16/h1-4,6-7,15-16H.
What are the key properties of [1-(4-cyanophenyl)pyrazol-4-yl]boronic acid?
[1-(4-cyanophenyl)pyrazol-4-yl]boronic acid has a molecular weight of 213.00 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 66521545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).