5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium

C16H26BN4+ — CID 132989998

IUPAC5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium
SMILESCc1cc[n+]([B-]2([n+]3ccc(C)[nH]3)C3CCCC2CCC3)[nH]1
InChIInChI=1S/C16H26BN4/c1-13-9-11-20(18-13)17(21-12-10-14(2)19-21)15-5-3-6-16(17)8-4-7-15/h9-12,15-16,18-19H,3-8H2,1-2H3/q+1
InChIKeyDTJNFMZBTMNCHL-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.48
Rot. Bonds2

About 5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium

5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium (PubChem CID 132989998) has the molecular formula C16H26BN4+ and a molecular weight of 285.22 g/mol. Its IUPAC name is 5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium.

Molecular Properties

Compound Name5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium
PubChem CID132989998
Molecular FormulaC16H26BN4+
Molecular Weight285.22 g/mol
Exact Mass285.22
IUPAC Name5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium
SMILESCc1cc[n+]([B-]2([n+]3ccc(C)[nH]3)C3CCCC2CCC3)[nH]1
InChIInChI=1S/C16H26BN4/c1-13-9-11-20(18-13)17(21-12-10-14(2)19-21)15-5-3-6-16(17)8-4-7-15/h9-12,15-16,18-19H,3-8H2,1-2H3/q+1
InChIKeyDTJNFMZBTMNCHL-UHFFFAOYSA-N
XLogP2.48
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium?
The IUPAC name of 5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium (CID 132989998) is 5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium.
What is the SMILES notation for 5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium?
The canonical SMILES for 5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium is Cc1cc[n+]([B-]2([n+]3ccc(C)[nH]3)C3CCCC2CCC3)[nH]1.
What is the InChIKey of 5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium?
The InChIKey is DTJNFMZBTMNCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN4/c1-13-9-11-20(18-13)17(21-12-10-14(2)19-21)15-5-3-6-16(17)8-4-7-15/h9-12,15-16,18-19H,3-8H2,1-2H3/q+1.
What are the key properties of 5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium?
5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium has a molecular weight of 285.22 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[9-(5-methyl-1H-pyrazol-2-ium-2-yl)-9-boranuidabicyclo[3.3.1]nonan-9-yl]-1H-pyrazol-2-ium is sourced from PubChem (CID 132989998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).