tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide

C30H52BN6- — CID 15377500

IUPACtris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide
SMILESCC(C)c1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C30H52BN6/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15/h16-21,31H,1-15H3/q-1
InChIKeyRTPKFDKOKGPWTB-UHFFFAOYSA-N
MW507.60 g/mol
LogP7.20
Rot. Bonds6

About tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide

tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide (PubChem CID 15377500) has the molecular formula C30H52BN6- and a molecular weight of 507.60 g/mol. Its IUPAC name is tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Nametris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide
PubChem CID15377500
Molecular FormulaC30H52BN6-
Molecular Weight507.60 g/mol
Exact Mass507.44
IUPAC Nametris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide
SMILESCC(C)c1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C30H52BN6/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15/h16-21,31H,1-15H3/q-1
InChIKeyRTPKFDKOKGPWTB-UHFFFAOYSA-N
XLogP7.20
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 57.20
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

(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane
CID 141036810
2-(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)pyridine
CID 166024324
3-tert-butyl-1-(4-methoxyphenyl)-5-propan-2-ylpyrazole
CID 59766629
3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole
CID 58171700
2-(3-tert-butyl-1-methylpyrazol-5-yl)-N-methylpropan-1-amine
CID 83834642
2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 83986514
3-chloro-1-methyl-5-propan-2-ylpyrazole
CID 58448762
5-bromo-3-tert-butyl-1-methylpyrazole
CID 77231419
2-propan-2-yl-1,5-diazabicyclo[2.1.0]penta-2,4-diene
CID 155057395
2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)ethanamine
CID 83987721
1-tert-butyl-3-(4-methylphenyl)-5-propan-2-ylpyrazole
CID 59222294
bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+)
CID 139154857

Frequently Asked Questions

What is the IUPAC name of tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide?
The IUPAC name of tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide (CID 15377500) is tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide.
What is the SMILES notation for tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide?
The canonical SMILES for tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide is CC(C)c1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C.
What is the InChIKey of tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide?
The InChIKey is RTPKFDKOKGPWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52BN6/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15/h16-21,31H,1-15H3/q-1.
What are the key properties of tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide?
tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide has a molecular weight of 507.60 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide is sourced from PubChem (CID 15377500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).