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

C15H22BClFeN6 — CID 66777177

IUPACiron;tris(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.[Fe]
InChIInChI=1S/C15H21BN6.ClH.Fe/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;
InChIKeyVHQOBMONWPLCRV-UHFFFAOYSA-N
MW388.49 g/mol
LogP0.64
Rot. Bonds3

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

iron;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride (PubChem CID 66777177) has the molecular formula C15H22BClFeN6 and a molecular weight of 388.49 g/mol. Its IUPAC name is iron;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride.

Molecular Properties

Compound Nameiron;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride
PubChem CID66777177
Molecular FormulaC15H22BClFeN6
Molecular Weight388.49 g/mol
Exact Mass388.10
IUPAC Nameiron;tris(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.[Fe]
InChIInChI=1S/C15H21BN6.ClH.Fe/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;
InChIKeyVHQOBMONWPLCRV-UHFFFAOYSA-N
XLogP0.64
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
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 iron;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride?
The IUPAC name of iron;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride (CID 66777177) is iron;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride.
What is the SMILES notation for iron;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride?
The canonical SMILES for iron;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.[Fe].
What is the InChIKey of iron;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride?
The InChIKey is VHQOBMONWPLCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN6.ClH.Fe/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 iron;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride?
iron;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride has a molecular weight of 388.49 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 iron;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride is sourced from PubChem (CID 66777177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).