tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride

C15H22BClN6 — CID 68640641

IUPACtris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride
SMILESCc1n[nH]c(C)c1B(c1c(C)n[nH]c1C)c1c(C)n[nH]c1C.Cl
InChIInChI=1S/C15H21BN6.ClH/c1-7-13(8(2)18-17-7)16(14-9(3)19-20-10(14)4)15-11(5)21-22-12(15)6;/h1-6H3,(H,17,18)(H,19,20)(H,21,22);1H
InChIKeyKPJXRDORDJUVFZ-UHFFFAOYSA-N
MW332.65 g/mol
LogP0.64
Rot. Bonds3

About tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride

tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride (PubChem CID 68640641) has the molecular formula C15H22BClN6 and a molecular weight of 332.65 g/mol. Its IUPAC name is tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride.

Molecular Properties

Compound Nametris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride
PubChem CID68640641
Molecular FormulaC15H22BClN6
Molecular Weight332.65 g/mol
Exact Mass332.17
IUPAC Nametris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride
SMILESCc1n[nH]c(C)c1B(c1c(C)n[nH]c1C)c1c(C)n[nH]c1C.Cl
InChIInChI=1S/C15H21BN6.ClH/c1-7-13(8(2)18-17-7)16(14-9(3)19-20-10(14)4)15-11(5)21-22-12(15)6;/h1-6H3,(H,17,18)(H,19,20)(H,21,22);1H
InChIKeyKPJXRDORDJUVFZ-UHFFFAOYSA-N
XLogP0.64
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.65
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride?
The IUPAC name of tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride (CID 68640641) is tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride.
What is the SMILES notation for tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride?
The canonical SMILES for tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride is Cc1n[nH]c(C)c1B(c1c(C)n[nH]c1C)c1c(C)n[nH]c1C.Cl.
What is the InChIKey of tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride?
The InChIKey is KPJXRDORDJUVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN6.ClH/c1-7-13(8(2)18-17-7)16(14-9(3)19-20-10(14)4)15-11(5)21-22-12(15)6;/h1-6H3,(H,17,18)(H,19,20)(H,21,22);1H.
What are the key properties of tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride?
tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride has a molecular weight of 332.65 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride is sourced from PubChem (CID 68640641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).