tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate

C23H41BN4O4 — CID 101043120

IUPACtert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate
SMILESCC(C)(CN1CCN(C(=O)OC(C)(C)C)CC1)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C23H41BN4O4/c1-20(2,3)30-19(29)27-12-10-26(11-13-27)16-21(4,5)17-28-15-18(14-25-28)24-31-22(6,7)23(8,9)32-24/h14-15H,10-13,16-17H2,1-9H3
InChIKeyVDSYXAZXWYTZOY-UHFFFAOYSA-N
MW448.42 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate

tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate (PubChem CID 101043120) has the molecular formula C23H41BN4O4 and a molecular weight of 448.42 g/mol. Its IUPAC name is tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate
PubChem CID101043120
Molecular FormulaC23H41BN4O4
Molecular Weight448.42 g/mol
Exact Mass448.32
IUPAC Nametert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate
SMILESCC(C)(CN1CCN(C(=O)OC(C)(C)C)CC1)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C23H41BN4O4/c1-20(2,3)30-19(29)27-12-10-26(11-13-27)16-21(4,5)17-28-15-18(14-25-28)24-31-22(6,7)23(8,9)32-24/h14-15H,10-13,16-17H2,1-9H3
InChIKeyVDSYXAZXWYTZOY-UHFFFAOYSA-N
XLogP2.76
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate (CID 101043120) is tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate is CC(C)(CN1CCN(C(=O)OC(C)(C)C)CC1)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate?
The InChIKey is VDSYXAZXWYTZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41BN4O4/c1-20(2,3)30-19(29)27-12-10-26(11-13-27)16-21(4,5)17-28-15-18(14-25-28)24-31-22(6,7)23(8,9)32-24/h14-15H,10-13,16-17H2,1-9H3.
What are the key properties of tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate?
tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate has a molecular weight of 448.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 101043120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).