tert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid

C15H26BN3O4 — CID 66705846

IUPACtert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(N(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C15H26BN3O4/c1-13(2,3)19(12(20)21)11-10(9-18(8)17-11)16-22-14(4,5)15(6,7)23-16/h9H,1-8H3,(H,20,21)
InChIKeyAJHGEUIUUFZXLI-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.00
Rot. Bonds2

About tert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid

tert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid (PubChem CID 66705846) has the molecular formula C15H26BN3O4 and a molecular weight of 323.20 g/mol. Its IUPAC name is tert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid
PubChem CID66705846
Molecular FormulaC15H26BN3O4
Molecular Weight323.20 g/mol
Exact Mass323.20
IUPAC Nametert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(N(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C15H26BN3O4/c1-13(2,3)19(12(20)21)11-10(9-18(8)17-11)16-22-14(4,5)15(6,7)23-16/h9H,1-8H3,(H,20,21)
InChIKeyAJHGEUIUUFZXLI-UHFFFAOYSA-N
XLogP2.00
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid (CID 66705846) is tert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid is Cn1cc(B2OC(C)(C)C(C)(C)O2)c(N(C(=O)O)C(C)(C)C)n1.
What is the InChIKey of tert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid?
The InChIKey is AJHGEUIUUFZXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BN3O4/c1-13(2,3)19(12(20)21)11-10(9-18(8)17-11)16-22-14(4,5)15(6,7)23-16/h9H,1-8H3,(H,20,21).
What are the key properties of tert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid?
tert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid has a molecular weight of 323.20 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid is sourced from PubChem (CID 66705846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).