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

C15H25BN2O4 — CID 66521441

IUPACtert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25BN2O4/c1-10-9-11(16-21-14(5,6)15(7,8)22-16)17-18(10)12(19)20-13(2,3)4/h9H,1-8H3
InChIKeyFRISRJSQKQZPGS-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.27
Rot. Bonds1

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

tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (PubChem CID 66521441) has the molecular formula C15H25BN2O4 and a molecular weight of 308.19 g/mol. Its IUPAC name is tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
PubChem CID66521441
Molecular FormulaC15H25BN2O4
Molecular Weight308.19 g/mol
Exact Mass308.19
IUPAC Nametert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25BN2O4/c1-10-9-11(16-21-14(5,6)15(7,8)22-16)17-18(10)12(19)20-13(2,3)4/h9H,1-8H3
InChIKeyFRISRJSQKQZPGS-UHFFFAOYSA-N
XLogP2.27
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-methylpyrazole-5-boronic acid
CID 53216326
1H-Pyrazole, 1-ethyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
CID 66509544
1,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 74890428
1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-1H-pyrazole
CID 4912748
1-Boc-3-trifluoromethylpyrazole-5-boronic acid
CID 57415750
3-(Fluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 173646262
3-Methyl-1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 11368688
Trifluoro-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boranuide
CID 165983521
Tert-butyl 3,5-dimethyl-1h-pyrazole-1-carboxylate
CID 10987184
3-Iodo-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester
CID 58110313
Tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate
CID 89142812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (CID 66521441) is tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is Cc1cc(B2OC(C)(C)C(C)(C)O2)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The InChIKey is FRISRJSQKQZPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O4/c1-10-9-11(16-21-14(5,6)15(7,8)22-16)17-18(10)12(19)20-13(2,3)4/h9H,1-8H3.
What are the key properties of tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate has a molecular weight of 308.19 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 66521441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).