(4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid

C8H9BN2O2S — CID 67464322

IUPAC(4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid
SMILESCc1c(-c2ccsc2)n[nH]c1B(O)O
InChIInChI=1S/C8H9BN2O2S/c1-5-7(6-2-3-14-4-6)10-11-8(5)9(12)13/h2-4,12-13H,1H3,(H,10,11)
InChIKeyGLADUWAJPRTQHN-UHFFFAOYSA-N
MW208.05 g/mol
LogP0.13
Rot. Bonds2

About (4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid

(4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid (PubChem CID 67464322) has the molecular formula C8H9BN2O2S and a molecular weight of 208.05 g/mol. Its IUPAC name is (4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid.

Molecular Properties

Compound Name(4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid
PubChem CID67464322
Molecular FormulaC8H9BN2O2S
Molecular Weight208.05 g/mol
Exact Mass208.05
IUPAC Name(4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid
SMILESCc1c(-c2ccsc2)n[nH]c1B(O)O
InChIInChI=1S/C8H9BN2O2S/c1-5-7(6-2-3-14-4-6)10-11-8(5)9(12)13/h2-4,12-13H,1H3,(H,10,11)
InChIKeyGLADUWAJPRTQHN-UHFFFAOYSA-N
XLogP0.13
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.05
LogP ≤ 50.13
H-Bond Donors ≤ 53
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 (4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid?
The IUPAC name of (4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid (CID 67464322) is (4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid.
What is the SMILES notation for (4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid?
The canonical SMILES for (4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid is Cc1c(-c2ccsc2)n[nH]c1B(O)O.
What is the InChIKey of (4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid?
The InChIKey is GLADUWAJPRTQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN2O2S/c1-5-7(6-2-3-14-4-6)10-11-8(5)9(12)13/h2-4,12-13H,1H3,(H,10,11).
What are the key properties of (4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid?
(4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid has a molecular weight of 208.05 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-thiophen-3-yl-1H-pyrazol-5-yl)boronic acid is sourced from PubChem (CID 67464322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).