tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

C13H22BN3O4 — CID 174087001

IUPACtert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(N)O2)cn1
InChIInChI=1S/C13H22BN3O4/c1-11(2,3)19-10(18)17-8-9(7-16-17)14-20-12(4,5)13(6,15)21-14/h7-8H,15H2,1-6H3
InChIKeyFKNACMFSCISGRV-UHFFFAOYSA-N
MW295.15 g/mol
LogP0.86
Rot. Bonds1

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

tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (PubChem CID 174087001) has the molecular formula C13H22BN3O4 and a molecular weight of 295.15 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
PubChem CID174087001
Molecular FormulaC13H22BN3O4
Molecular Weight295.15 g/mol
Exact Mass295.17
IUPAC Nametert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(N)O2)cn1
InChIInChI=1S/C13H22BN3O4/c1-11(2,3)19-10(18)17-8-9(7-16-17)14-20-12(4,5)13(6,15)21-14/h7-8H,15H2,1-6H3
InChIKeyFKNACMFSCISGRV-UHFFFAOYSA-N
XLogP0.86
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate
CID 140618184
tert-butyl (4R)-2,2-dimethyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 142603809
tert-butyl (4S)-2,2-dimethyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 142603673
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
CID 126963332
tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate
CID 101043120
tert-butyl (2S,6R)-2,6-dimethyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 142458156
tert-butyl 2,2,4,6,6-pentadeuterio-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 140629255
tert-butyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butoxy]acetate
CID 145261866
tert-butyl 4-methylpyrazole-1-carboxylate;ethane
CID 156642631
tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 121225972
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
CID 131750013
tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 131518473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (CID 174087001) is tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(N)O2)cn1.
What is the InChIKey of tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The InChIKey is FKNACMFSCISGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BN3O4/c1-11(2,3)19-10(18)17-8-9(7-16-17)14-20-12(4,5)13(6,15)21-14/h7-8H,15H2,1-6H3.
What are the key properties of tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate has a molecular weight of 295.15 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 174087001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).