[1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid

C6H8BClN2O2 — CID 164649999

IUPAC[1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(C/C=C/Cl)c1
InChIInChI=1S/C6H8BClN2O2/c8-2-1-3-10-5-6(4-9-10)7(11)12/h1-2,4-5,11-12H,3H2/b2-1+
InChIKeyIMBNQAKBNXFVQD-OWOJBTEDSA-N
MW186.41 g/mol
LogP-0.68
Rot. Bonds3

About [1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid

[1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid (PubChem CID 164649999) has the molecular formula C6H8BClN2O2 and a molecular weight of 186.41 g/mol. Its IUPAC name is [1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid
PubChem CID164649999
Molecular FormulaC6H8BClN2O2
Molecular Weight186.41 g/mol
Exact Mass186.04
IUPAC Name[1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(C/C=C/Cl)c1
InChIInChI=1S/C6H8BClN2O2/c8-2-1-3-10-5-6(4-9-10)7(11)12/h1-2,4-5,11-12H,3H2/b2-1+
InChIKeyIMBNQAKBNXFVQD-OWOJBTEDSA-N
XLogP-0.68
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.41
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid?
The IUPAC name of [1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid (CID 164649999) is [1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid is OB(O)c1cnn(C/C=C/Cl)c1.
What is the InChIKey of [1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid?
The InChIKey is IMBNQAKBNXFVQD-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H8BClN2O2/c8-2-1-3-10-5-6(4-9-10)7(11)12/h1-2,4-5,11-12H,3H2/b2-1+.
What are the key properties of [1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid?
[1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid has a molecular weight of 186.41 g/mol, XLogP of -0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid is sourced from PubChem (CID 164649999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).