tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate

C15H23BN2O4 — CID 89142812

IUPACtert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate
SMILESC=C1OB(c2c(C)nn(C(=O)OC(C)(C)C)c2C)OC1(C)C
InChIInChI=1S/C15H23BN2O4/c1-9-12(16-21-11(3)15(7,8)22-16)10(2)18(17-9)13(19)20-14(4,5)6/h3H2,1-2,4-8H3
InChIKeyLCIVIRLASQPATN-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.32
Rot. Bonds1

About tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate

tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate (PubChem CID 89142812) has the molecular formula C15H23BN2O4 and a molecular weight of 306.17 g/mol. Its IUPAC name is tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate
PubChem CID89142812
Molecular FormulaC15H23BN2O4
Molecular Weight306.17 g/mol
Exact Mass306.18
IUPAC Nametert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate
SMILESC=C1OB(c2c(C)nn(C(=O)OC(C)(C)C)c2C)OC1(C)C
InChIInChI=1S/C15H23BN2O4/c1-9-12(16-21-11(3)15(7,8)22-16)10(2)18(17-9)13(19)20-14(4,5)6/h3H2,1-2,4-8H3
InChIKeyLCIVIRLASQPATN-UHFFFAOYSA-N
XLogP2.32
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-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

1-(tert-Butoxycarbonyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 16218387
1-BOC-3,5-dimethylpyrazole-4-boronic acid
CID 46739812
tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate
CID 66521441
Tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate
CID 178259975
Tert-butyl 3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 178260231
tert-butyl 4-iodo-3,5-dimethyl-1H-pyrazole-1-carboxylate
CID 7537494
Tert-butyl 3,5-dimethyl-1h-pyrazole-1-carboxylate
CID 10987184
5-Tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
CID 66699946
Tert-butyl 4-ethyl-3,5-dimethylpyrazole-1-carboxylate
CID 68090459
3,5-Dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 89012702
[3,5-Dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 90113533
tert-Butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate
CID 90387517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate (CID 89142812) is tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate is C=C1OB(c2c(C)nn(C(=O)OC(C)(C)C)c2C)OC1(C)C.
What is the InChIKey of tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate?
The InChIKey is LCIVIRLASQPATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN2O4/c1-9-12(16-21-11(3)15(7,8)22-16)10(2)18(17-9)13(19)20-14(4,5)6/h3H2,1-2,4-8H3.
What are the key properties of tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate?
tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate has a molecular weight of 306.17 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate is sourced from PubChem (CID 89142812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).