tris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide

C21H16BN6O3S3- — CID 125121262

IUPACtris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide
SMILESc1csc(-c2ccn(O[BH-](On3ccc(-c4cccs4)n3)On3ccc(-c4cccs4)n3)n2)c1
InChIInChI=1S/C21H16BN6O3S3/c1-4-19(32-13-1)16-7-10-26(23-16)29-22(30-27-11-8-17(24-27)20-5-2-14-33-20)31-28-12-9-18(25-28)21-6-3-15-34-21/h1-15,22H/q-1
InChIKeyAEEGLEVZPJTKPA-UHFFFAOYSA-N
MW507.41 g/mol
LogP3.87
Rot. Bonds9

About tris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide

tris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide (PubChem CID 125121262) has the molecular formula C21H16BN6O3S3- and a molecular weight of 507.41 g/mol. Its IUPAC name is tris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide.

Molecular Properties

Compound Nametris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide
PubChem CID125121262
Molecular FormulaC21H16BN6O3S3-
Molecular Weight507.41 g/mol
Exact Mass507.05
IUPAC Nametris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide
SMILESc1csc(-c2ccn(O[BH-](On3ccc(-c4cccs4)n3)On3ccc(-c4cccs4)n3)n2)c1
InChIInChI=1S/C21H16BN6O3S3/c1-4-19(32-13-1)16-7-10-26(23-16)29-22(30-27-11-8-17(24-27)20-5-2-14-33-20)31-28-12-9-18(25-28)21-6-3-15-34-21/h1-15,22H/q-1
InChIKeyAEEGLEVZPJTKPA-UHFFFAOYSA-N
XLogP3.87
TPSA81.15 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-(3-thiophen-2-ylpyrazol-1-yl)ethanesulfonyl fluoride
CID 138056651
1-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole
CID 70375481
1-(difluoromethyl)-2-[(3-thiophen-2-ylpyrazol-1-yl)methyl]imidazole
CID 84586031
methyl 2-(3-thiophen-2-ylpyrazol-1-yl)ethanimidate
CID 121211890
1,5-dimethyl-3-thiophen-2-ylpyrazole
CID 59635615
2-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethanamine
CID 82167237
2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridine
CID 11830469
2,6-bis[5-[6-[5-(6-thiophen-2-yl-2-pyridinyl)thiophen-2-yl]-2-pyridinyl]thiophen-2-yl]pyridine
CID 102326398
2-[(3-thiophen-2-ylpyrazol-1-yl)methyl]piperidine
CID 121211893
methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate
CID 71808131
platinum;bis(2-thiophen-2-ylpyridine)
CID 87764255
N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]cyclopropanecarboxamide
CID 71808092

Frequently Asked Questions

What is the IUPAC name of tris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide?
The IUPAC name of tris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide (CID 125121262) is tris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide.
What is the SMILES notation for tris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide?
The canonical SMILES for tris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide is c1csc(-c2ccn(O[BH-](On3ccc(-c4cccs4)n3)On3ccc(-c4cccs4)n3)n2)c1.
What is the InChIKey of tris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide?
The InChIKey is AEEGLEVZPJTKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BN6O3S3/c1-4-19(32-13-1)16-7-10-26(23-16)29-22(30-27-11-8-17(24-27)20-5-2-14-33-20)31-28-12-9-18(25-28)21-6-3-15-34-21/h1-15,22H/q-1.
What are the key properties of tris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide?
tris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide has a molecular weight of 507.41 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(3-thiophen-2-ylpyrazol-1-yl)oxy]boranuide is sourced from PubChem (CID 125121262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).