propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C20H30BN5O4 — CID 86697442

IUPACpropan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(c2ccn3ncc(B4OC(C)(C)C(C)(C)O4)c3n2)CC1
InChIInChI=1S/C20H30BN5O4/c1-14(2)28-18(27)25-11-9-24(10-12-25)16-7-8-26-17(23-16)15(13-22-26)21-29-19(3,4)20(5,6)30-21/h7-8,13-14H,9-12H2,1-6H3
InChIKeyNGLZNVQTZWUXTB-UHFFFAOYSA-N
MW415.30 g/mol
LogP1.70
Rot. Bonds3

About propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 86697442) has the molecular formula C20H30BN5O4 and a molecular weight of 415.30 g/mol. Its IUPAC name is propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID86697442
Molecular FormulaC20H30BN5O4
Molecular Weight415.30 g/mol
Exact Mass415.24
IUPAC Namepropan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(c2ccn3ncc(B4OC(C)(C)C(C)(C)O4)c3n2)CC1
InChIInChI=1S/C20H30BN5O4/c1-14(2)28-18(27)25-11-9-24(10-12-25)16-7-8-26-17(23-16)15(13-22-26)21-29-19(3,4)20(5,6)30-21/h7-8,13-14H,9-12H2,1-6H3
InChIKeyNGLZNVQTZWUXTB-UHFFFAOYSA-N
XLogP1.70
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 86697442) is propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is CC(C)OC(=O)N1CCN(c2ccn3ncc(B4OC(C)(C)C(C)(C)O4)c3n2)CC1.
What is the InChIKey of propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is NGLZNVQTZWUXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BN5O4/c1-14(2)28-18(27)25-11-9-24(10-12-25)16-7-8-26-17(23-16)15(13-22-26)21-29-19(3,4)20(5,6)30-21/h7-8,13-14H,9-12H2,1-6H3.
What are the key properties of propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 415.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86697442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).