methyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid

C8H15BN4O — CID 153412321

IUPACmethyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid
SMILESCB(O)N1CCN(c2cn[nH]c2)CC1
InChIInChI=1S/C8H15BN4O/c1-9(14)13-4-2-12(3-5-13)8-6-10-11-7-8/h6-7,14H,2-5H2,1H3,(H,10,11)
InChIKeyWTPOCMVMVOFDCB-UHFFFAOYSA-N
MW194.05 g/mol
LogP-0.36
Rot. Bonds2

About methyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid

methyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid (PubChem CID 153412321) has the molecular formula C8H15BN4O and a molecular weight of 194.05 g/mol. Its IUPAC name is methyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid
PubChem CID153412321
Molecular FormulaC8H15BN4O
Molecular Weight194.05 g/mol
Exact Mass194.13
IUPAC Namemethyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid
SMILESCB(O)N1CCN(c2cn[nH]c2)CC1
InChIInChI=1S/C8H15BN4O/c1-9(14)13-4-2-12(3-5-13)8-6-10-11-7-8/h6-7,14H,2-5H2,1H3,(H,10,11)
InChIKeyWTPOCMVMVOFDCB-UHFFFAOYSA-N
XLogP-0.36
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.05
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
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 methyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid?
The IUPAC name of methyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid (CID 153412321) is methyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid.
What is the SMILES notation for methyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid?
The canonical SMILES for methyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid is CB(O)N1CCN(c2cn[nH]c2)CC1.
What is the InChIKey of methyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid?
The InChIKey is WTPOCMVMVOFDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BN4O/c1-9(14)13-4-2-12(3-5-13)8-6-10-11-7-8/h6-7,14H,2-5H2,1H3,(H,10,11).
What are the key properties of methyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid?
methyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid has a molecular weight of 194.05 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-(1H-pyrazol-4-yl)piperazin-1-yl]borinic acid is sourced from PubChem (CID 153412321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).