tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate

C19H29BN2O4 — CID 164510870

IUPACtert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(C23CC(B4OC(C)(C)C(C)(C)O4)(C2)C3)n1
InChIInChI=1S/C19H29BN2O4/c1-15(2,3)24-14(23)22-9-8-13(21-22)18-10-19(11-18,12-18)20-25-16(4,5)17(6,7)26-20/h8-9H,10-12H2,1-7H3
InChIKeyQRSVOUKYHOVRDD-UHFFFAOYSA-N
MW360.26 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate

tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate (PubChem CID 164510870) has the molecular formula C19H29BN2O4 and a molecular weight of 360.26 g/mol. Its IUPAC name is tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate
PubChem CID164510870
Molecular FormulaC19H29BN2O4
Molecular Weight360.26 g/mol
Exact Mass360.22
IUPAC Nametert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(C23CC(B4OC(C)(C)C(C)(C)O4)(C2)C3)n1
InChIInChI=1S/C19H29BN2O4/c1-15(2,3)24-14(23)22-9-8-13(21-22)18-10-19(11-18,12-18)20-25-16(4,5)17(6,7)26-20/h8-9H,10-12H2,1-7H3
InChIKeyQRSVOUKYHOVRDD-UHFFFAOYSA-N
XLogP3.93
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate (CID 164510870) is tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(C23CC(B4OC(C)(C)C(C)(C)O4)(C2)C3)n1.
What is the InChIKey of tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate?
The InChIKey is QRSVOUKYHOVRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BN2O4/c1-15(2,3)24-14(23)22-9-8-13(21-22)18-10-19(11-18,12-18)20-25-16(4,5)17(6,7)26-20/h8-9H,10-12H2,1-7H3.
What are the key properties of tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate?
tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate has a molecular weight of 360.26 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate is sourced from PubChem (CID 164510870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).