methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid

C6H11BN2O — CID 159593056

IUPACmethyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid
SMILESCB(O)CCc1ccn[nH]1
InChIInChI=1S/C6H11BN2O/c1-7(10)4-2-6-3-5-8-9-6/h3,5,10H,2,4H2,1H3,(H,8,9)
InChIKeyGDTITSCBURKVRR-UHFFFAOYSA-N
MW137.98 g/mol
LogP0.57
Rot. Bonds3

About methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid

methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid (PubChem CID 159593056) has the molecular formula C6H11BN2O and a molecular weight of 137.98 g/mol. Its IUPAC name is methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid.

Molecular Properties

Compound Namemethyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid
PubChem CID159593056
Molecular FormulaC6H11BN2O
Molecular Weight137.98 g/mol
Exact Mass138.10
IUPAC Namemethyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid
SMILESCB(O)CCc1ccn[nH]1
InChIInChI=1S/C6H11BN2O/c1-7(10)4-2-6-3-5-8-9-6/h3,5,10H,2,4H2,1H3,(H,8,9)
InChIKeyGDTITSCBURKVRR-UHFFFAOYSA-N
XLogP0.57
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.98
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromoethyl)-1H-pyrazole
CID 565479
2-(1H-pyrazol-5-yl)ethanethiol
CID 90977804
5-pentyl-1H-pyrazole
CID 13433979
ethane;5-(2-methoxyethyl)-1H-pyrazole
CID 170603937
5-(2-methylsulfinylethyl)-1H-pyrazole
CID 137377880
3-(1H-pyrazol-5-yl)propanoic acid;hydrobromide
CID 175345589
5-hexyl-1H-pyrazole;hydrobromide
CID 174992148
N-ethyl-2-(1H-pyrazol-5-yl)ethanamine
CID 57167438
5-(3,3,3-trifluoropropyl)-1H-pyrazole
CID 122483416
5-[3-[3-(1H-pyrazol-5-yl)propoxy]propyl]-1H-pyrazole
CID 175090190
3-(1H-pyrazol-5-yl)propanenitrile
CID 59681732
5-(2,2,2-trideuterioethyl)-1H-pyrazole
CID 175719546

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid?
The IUPAC name of methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid (CID 159593056) is methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid.
What is the SMILES notation for methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid?
The canonical SMILES for methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid is CB(O)CCc1ccn[nH]1.
What is the InChIKey of methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid?
The InChIKey is GDTITSCBURKVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BN2O/c1-7(10)4-2-6-3-5-8-9-6/h3,5,10H,2,4H2,1H3,(H,8,9).
What are the key properties of methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid?
methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid has a molecular weight of 137.98 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid is sourced from PubChem (CID 159593056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).