(1-methylpyrazol-4-yl)-phenylmethoxyborinic acid

C11H13BN2O2 — CID 174057567

IUPAC(1-methylpyrazol-4-yl)-phenylmethoxyborinic acid
SMILESCn1cc(B(O)OCc2ccccc2)cn1
InChIInChI=1S/C11H13BN2O2/c1-14-8-11(7-13-14)12(15)16-9-10-5-3-2-4-6-10/h2-8,15H,9H2,1H3
InChIKeyNWXGLFRISFJNBY-UHFFFAOYSA-N
MW216.05 g/mol
LogP0.32
Rot. Bonds4

About (1-methylpyrazol-4-yl)-phenylmethoxyborinic acid

(1-methylpyrazol-4-yl)-phenylmethoxyborinic acid (PubChem CID 174057567) has the molecular formula C11H13BN2O2 and a molecular weight of 216.05 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-phenylmethoxyborinic acid.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-phenylmethoxyborinic acid
PubChem CID174057567
Molecular FormulaC11H13BN2O2
Molecular Weight216.05 g/mol
Exact Mass216.11
IUPAC Name(1-methylpyrazol-4-yl)-phenylmethoxyborinic acid
SMILESCn1cc(B(O)OCc2ccccc2)cn1
InChIInChI=1S/C11H13BN2O2/c1-14-8-11(7-13-14)12(15)16-9-10-5-3-2-4-6-10/h2-8,15H,9H2,1H3
InChIKeyNWXGLFRISFJNBY-UHFFFAOYSA-N
XLogP0.32
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-phenylmethoxypyrazole
CID 84661432
(1-methylpyrazol-4-yl)boronic acid;hydrochloride
CID 45158882
N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 80678771
cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid
CID 169144832
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole
CID 79453870
N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764
3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol
CID 167225778
benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate
CID 70981716
1-(1-methylpyrazol-4-yl)-3-phenylpentan-2-ol
CID 115780396
2-(1-methylpyrazol-4-yl)-1-phenylbutan-2-ol
CID 79007571
3-(1-methylpyrazol-4-yl)-2-phenylpropan-1-ol
CID 66057746
(2R)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-phenylmethoxypropan-2-ol
CID 95309346

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-phenylmethoxyborinic acid?
The IUPAC name of (1-methylpyrazol-4-yl)-phenylmethoxyborinic acid (CID 174057567) is (1-methylpyrazol-4-yl)-phenylmethoxyborinic acid.
What is the SMILES notation for (1-methylpyrazol-4-yl)-phenylmethoxyborinic acid?
The canonical SMILES for (1-methylpyrazol-4-yl)-phenylmethoxyborinic acid is Cn1cc(B(O)OCc2ccccc2)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-phenylmethoxyborinic acid?
The InChIKey is NWXGLFRISFJNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN2O2/c1-14-8-11(7-13-14)12(15)16-9-10-5-3-2-4-6-10/h2-8,15H,9H2,1H3.
What are the key properties of (1-methylpyrazol-4-yl)-phenylmethoxyborinic acid?
(1-methylpyrazol-4-yl)-phenylmethoxyborinic acid has a molecular weight of 216.05 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-phenylmethoxyborinic acid is sourced from PubChem (CID 174057567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).