1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide

C14H19BN8 — CID 139202368

IUPAC1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide
SMILESCn1cc[n+](C)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1
InChIInChI=1S/C9H10BN6.C5H9N2/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-6-3-4-7(2)5-6/h1-10H;3-5H,1-2H3/q-1;+1
InChIKeyYRZMCYBZWYAKOT-UHFFFAOYSA-N
MW310.17 g/mol
LogP-0.21
Rot. Bonds3

About 1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide

1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide (PubChem CID 139202368) has the molecular formula C14H19BN8 and a molecular weight of 310.17 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide
PubChem CID139202368
Molecular FormulaC14H19BN8
Molecular Weight310.17 g/mol
Exact Mass310.18
IUPAC Name1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide
SMILESCn1cc[n+](C)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1
InChIInChI=1S/C9H10BN6.C5H9N2/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-6-3-4-7(2)5-6/h1-10H;3-5H,1-2H3/q-1;+1
InChIKeyYRZMCYBZWYAKOT-UHFFFAOYSA-N
XLogP-0.21
TPSA62.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide?
The IUPAC name of 1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide (CID 139202368) is 1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide?
The canonical SMILES for 1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide is Cn1cc[n+](C)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.
What is the InChIKey of 1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide?
The InChIKey is YRZMCYBZWYAKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BN6.C5H9N2/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-6-3-4-7(2)5-6/h1-10H;3-5H,1-2H3/q-1;+1.
What are the key properties of 1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide?
1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide has a molecular weight of 310.17 g/mol, XLogP of -0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium;tri(pyrazol-1-yl)boranuide is sourced from PubChem (CID 139202368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).