tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C24H36BN5O4 — CID 53487960

IUPACtert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(B4OC(C)(C)C(C)(C)O4)c3)cn2)CC1
InChIInChI=1S/C24H36BN5O4/c1-22(2,3)32-21(31)29-10-8-18(9-11-29)30-15-17(14-28-30)16-12-19(20(26)27-13-16)25-33-23(4,5)24(6,7)34-25/h12-15,18H,8-11H2,1-7H3,(H2,26,27)
InChIKeySTZXETLABQXDOR-UHFFFAOYSA-N
MW469.40 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 53487960) has the molecular formula C24H36BN5O4 and a molecular weight of 469.40 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID53487960
Molecular FormulaC24H36BN5O4
Molecular Weight469.40 g/mol
Exact Mass469.29
IUPAC Nametert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(B4OC(C)(C)C(C)(C)O4)c3)cn2)CC1
InChIInChI=1S/C24H36BN5O4/c1-22(2,3)32-21(31)29-10-8-18(9-11-29)30-15-17(14-28-30)16-12-19(20(26)27-13-16)25-33-23(4,5)24(6,7)34-25/h12-15,18H,8-11H2,1-7H3,(H2,26,27)
InChIKeySTZXETLABQXDOR-UHFFFAOYSA-N
XLogP3.40
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 53487960) is tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(B4OC(C)(C)C(C)(C)O4)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is STZXETLABQXDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BN5O4/c1-22(2,3)32-21(31)29-10-8-18(9-11-29)30-15-17(14-28-30)16-12-19(20(26)27-13-16)25-33-23(4,5)24(6,7)34-25/h12-15,18H,8-11H2,1-7H3,(H2,26,27).
What are the key properties of tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 469.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53487960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).