tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide

C30H25BBr3N6- — CID 139128786

IUPACtris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1c(Br)c(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)c(Br)c1C)n1nc(-c2ccccc2)c(Br)c1C
InChIInChI=1S/C30H25BBr3N6/c1-19-25(32)28(22-13-7-4-8-14-22)35-38(19)31(39-20(2)26(33)29(36-39)23-15-9-5-10-16-23)40-21(3)27(34)30(37-40)24-17-11-6-12-18-24/h4-18,31H,1-3H3/q-1
InChIKeyMSDUGKCSUHWGSX-UHFFFAOYSA-N
MW720.10 g/mol
LogP8.15
Rot. Bonds6

About tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide

tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139128786) has the molecular formula C30H25BBr3N6- and a molecular weight of 720.10 g/mol. Its IUPAC name is tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Nametris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139128786
Molecular FormulaC30H25BBr3N6-
Molecular Weight720.10 g/mol
Exact Mass716.98
IUPAC Nametris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1c(Br)c(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)c(Br)c1C)n1nc(-c2ccccc2)c(Br)c1C
InChIInChI=1S/C30H25BBr3N6/c1-19-25(32)28(22-13-7-4-8-14-22)35-38(19)31(39-20(2)26(33)29(36-39)23-15-9-5-10-16-23)40-21(3)27(34)30(37-40)24-17-11-6-12-18-24/h4-18,31H,1-3H3/q-1
InChIKeyMSDUGKCSUHWGSX-UHFFFAOYSA-N
XLogP8.15
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.10
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane
CID 57030268
Tris(3-phenyl-5-methylpyrazolyl)borate
CID 67699865
Tris(3,5-diphenylpyrazol-1-yl)borane
CID 91278876
Tris(3-benzyl-5-methylpyrazol-1-yl)borane
CID 91116062
Thallium(1+);tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139128785
Tris(4-bromo-3,5-diphenylpyrazol-1-ide);dichloromethane;tris(gold(1+))
CID 139146362
Tris[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]borane
CID 101337505
CID 136675329
CID 136675329
Tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
CID 139167637
Tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane
CID 46927483
Chromium(3+);methane;tris(5-methyl-3-phenylpyrazol-1-ide)
CID 87760124
4-Bromo-3,5-dimethyl-1-(3-methyl-5-phenylpyrazol-1-yl)pyrazole
CID 91341127

Frequently Asked Questions

What is the IUPAC name of tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139128786) is tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide is Cc1c(Br)c(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)c(Br)c1C)n1nc(-c2ccccc2)c(Br)c1C.
What is the InChIKey of tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is MSDUGKCSUHWGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BBr3N6/c1-19-25(32)28(22-13-7-4-8-14-22)35-38(19)31(39-20(2)26(33)29(36-39)23-15-9-5-10-16-23)40-21(3)27(34)30(37-40)24-17-11-6-12-18-24/h4-18,31H,1-3H3/q-1.
What are the key properties of tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide?
tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 720.10 g/mol, XLogP of 8.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-bromo-5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139128786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).