[2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid

C12H14BClN2O2 — CID 62129875

IUPAC[2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
SMILESCc1nn(Cc2ccccc2B(O)O)c(C)c1Cl
InChIInChI=1S/C12H14BClN2O2/c1-8-12(14)9(2)16(15-8)7-10-5-3-4-6-11(10)13(17)18/h3-6,17-18H,7H2,1-2H3
InChIKeyDQFNQEKBGUCMDQ-UHFFFAOYSA-N
MW264.52 g/mol
LogP0.88
Rot. Bonds3

About [2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid

[2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid (PubChem CID 62129875) has the molecular formula C12H14BClN2O2 and a molecular weight of 264.52 g/mol. Its IUPAC name is [2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
PubChem CID62129875
Molecular FormulaC12H14BClN2O2
Molecular Weight264.52 g/mol
Exact Mass264.08
IUPAC Name[2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
SMILESCc1nn(Cc2ccccc2B(O)O)c(C)c1Cl
InChIInChI=1S/C12H14BClN2O2/c1-8-12(14)9(2)16(15-8)7-10-5-3-4-6-11(10)13(17)18/h3-6,17-18H,7H2,1-2H3
InChIKeyDQFNQEKBGUCMDQ-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

2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 62128820
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 55038605
2-bromo-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 114048553
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid
CID 55172318
1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 107306870
3-bromo-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 62130009
N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine
CID 62446935
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19271951
[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methanol
CID 16769903
3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 55241676

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid (CID 62129875) is [2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid is Cc1nn(Cc2ccccc2B(O)O)c(C)c1Cl.
What is the InChIKey of [2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid?
The InChIKey is DQFNQEKBGUCMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BClN2O2/c1-8-12(14)9(2)16(15-8)7-10-5-3-4-6-11(10)13(17)18/h3-6,17-18H,7H2,1-2H3.
What are the key properties of [2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid?
[2-[(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 [2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 62129875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).