tert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate

C21H30BN3O4 — CID 70983056

IUPACtert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)c1
InChIInChI=1S/C21H30BN3O4/c1-19(2,3)27-18(26)24-17-10-8-9-15(11-17)13-25-14-16(12-23-25)22-28-20(4,5)21(6,7)29-22/h8-12,14H,13H2,1-7H3,(H,24,26)
InChIKeySGTAJQYTGXHFBI-UHFFFAOYSA-N
MW399.30 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate

tert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate (PubChem CID 70983056) has the molecular formula C21H30BN3O4 and a molecular weight of 399.30 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate
PubChem CID70983056
Molecular FormulaC21H30BN3O4
Molecular Weight399.30 g/mol
Exact Mass399.23
IUPAC Nametert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)c1
InChIInChI=1S/C21H30BN3O4/c1-19(2,3)27-18(26)24-17-10-8-9-15(11-17)13-25-14-16(12-23-25)22-28-20(4,5)21(6,7)29-22/h8-12,14H,13H2,1-7H3,(H,24,26)
InChIKeySGTAJQYTGXHFBI-UHFFFAOYSA-N
XLogP3.58
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
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 N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate (CID 70983056) is tert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)c1.
What is the InChIKey of tert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate?
The InChIKey is SGTAJQYTGXHFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BN3O4/c1-19(2,3)27-18(26)24-17-10-8-9-15(11-17)13-25-14-16(12-23-25)22-28-20(4,5)21(6,7)29-22/h8-12,14H,13H2,1-7H3,(H,24,26).
What are the key properties of tert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate?
tert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate has a molecular weight of 399.30 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70983056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).