[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid

C8H11BF2N2O2 — CID 164651773

IUPAC[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(CC2CC(F)(F)C2)c1
InChIInChI=1S/C8H11BF2N2O2/c10-8(11)1-6(2-8)4-13-5-7(3-12-13)9(14)15/h3,5-6,14-15H,1-2,4H2
InChIKeyFVCJKMLLPZXUIQ-UHFFFAOYSA-N
MW216.00 g/mol
LogP-0.39
Rot. Bonds3

About [1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid

[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid (PubChem CID 164651773) has the molecular formula C8H11BF2N2O2 and a molecular weight of 216.00 g/mol. Its IUPAC name is [1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid
PubChem CID164651773
Molecular FormulaC8H11BF2N2O2
Molecular Weight216.00 g/mol
Exact Mass216.09
IUPAC Name[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(CC2CC(F)(F)C2)c1
InChIInChI=1S/C8H11BF2N2O2/c10-8(11)1-6(2-8)4-13-5-7(3-12-13)9(14)15/h3,5-6,14-15H,1-2,4H2
InChIKeyFVCJKMLLPZXUIQ-UHFFFAOYSA-N
XLogP-0.39
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.00
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid
CID 166595096
[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid
CID 45158884
ethyl 1-[(3,3-difluorocyclobutyl)methyl]pyrazole-4-carboxylate
CID 122240406
1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 134129804
1-[(3,3-difluorocyclopentyl)methyl]pyrazol-4-ol
CID 130487700
[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]boronic acid
CID 164651772
1-[1-[(3,3-difluorocyclopentyl)methyl]pyrazol-4-yl]propan-1-ol
CID 114225169
[2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium
CID 140961408
1-[(3,3-dimethylcyclobutyl)methyl]-4-ethenylpyrazole
CID 122240796
2-[(3,3-difluorocyclobutyl)methyl]triazol-4-amine
CID 165479364
[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid
CID 131319428
[1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid
CID 131631773

Frequently Asked Questions

What is the IUPAC name of [1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid?
The IUPAC name of [1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid (CID 164651773) is [1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid is OB(O)c1cnn(CC2CC(F)(F)C2)c1.
What is the InChIKey of [1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid?
The InChIKey is FVCJKMLLPZXUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BF2N2O2/c10-8(11)1-6(2-8)4-13-5-7(3-12-13)9(14)15/h3,5-6,14-15H,1-2,4H2.
What are the key properties of [1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid?
[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid has a molecular weight of 216.00 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid is sourced from PubChem (CID 164651773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).