[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid

C12H14BClN2O2 — CID 55038605

IUPAC[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
SMILESCc1nn(Cc2ccc(B(O)O)cc2)c(C)c1Cl
InChIInChI=1S/C12H14BClN2O2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18/h3-6,17-18H,7H2,1-2H3
InChIKeyKQYSWQRRVWFJPD-UHFFFAOYSA-N
MW264.52 g/mol
LogP0.88
Rot. Bonds3

About [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid

[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid (PubChem CID 55038605) has the molecular formula C12H14BClN2O2 and a molecular weight of 264.52 g/mol. Its IUPAC name is [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
PubChem CID55038605
Molecular FormulaC12H14BClN2O2
Molecular Weight264.52 g/mol
Exact Mass264.08
IUPAC Name[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
SMILESCc1nn(Cc2ccc(B(O)O)cc2)c(C)c1Cl
InChIInChI=1S/C12H14BClN2O2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18/h3-6,17-18H,7H2,1-2H3
InChIKeyKQYSWQRRVWFJPD-UHFFFAOYSA-N
XLogP0.88
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.52
LogP ≤ 50.88
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

[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 54970589
[2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 62129875
2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 115557341
N-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 62447884
4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 55039076
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline
CID 112646319
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyridin-4-amine
CID 79251384
[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanamine
CID 107557705
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 62128820
1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine;hydrochloride
CID 45052778
3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 55241676
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-amine
CID 571135

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid (CID 55038605) is [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid is Cc1nn(Cc2ccc(B(O)O)cc2)c(C)c1Cl.
What is the InChIKey of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid?
The InChIKey is KQYSWQRRVWFJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BClN2O2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18/h3-6,17-18H,7H2,1-2H3.
What are the key properties of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid?
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid has a molecular weight of 264.52 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 55038605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).