tert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

C18H31BN2O4 — CID 90387517

IUPACtert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCCc1nn(C(=O)OC(C)(C)C)c(CC)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H31BN2O4/c1-10-12-14(19-24-17(6,7)18(8,9)25-19)13(11-2)21(20-12)15(22)23-16(3,4)5/h10-11H2,1-9H3
InChIKeyAMAAMKZAWQBKPK-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

tert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (PubChem CID 90387517) has the molecular formula C18H31BN2O4 and a molecular weight of 350.27 g/mol. Its IUPAC name is tert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
PubChem CID90387517
Molecular FormulaC18H31BN2O4
Molecular Weight350.27 g/mol
Exact Mass350.24
IUPAC Nametert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCCc1nn(C(=O)OC(C)(C)C)c(CC)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H31BN2O4/c1-10-12-14(19-24-17(6,7)18(8,9)25-19)13(11-2)21(20-12)15(22)23-16(3,4)5/h10-11H2,1-9H3
InChIKeyAMAAMKZAWQBKPK-UHFFFAOYSA-N
XLogP3.09
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.09
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 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (CID 90387517) is tert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is CCc1nn(C(=O)OC(C)(C)C)c(CC)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The InChIKey is AMAAMKZAWQBKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BN2O4/c1-10-12-14(19-24-17(6,7)18(8,9)25-19)13(11-2)21(20-12)15(22)23-16(3,4)5/h10-11H2,1-9H3.
What are the key properties of tert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
tert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate has a molecular weight of 350.27 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 90387517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).