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

C14H21BN2O4 — CID 89144765

IUPACtert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate
SMILESC=C1OB(c2cn(C(=O)OC(C)(C)C)nc2C)OC1(C)C
InChIInChI=1S/C14H21BN2O4/c1-9-11(15-20-10(2)14(6,7)21-15)8-17(16-9)12(18)19-13(3,4)5/h8H,2H2,1,3-7H3
InChIKeyTTXGHJXQNRFYKZ-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.01
Rot. Bonds1

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

tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate (PubChem CID 89144765) has the molecular formula C14H21BN2O4 and a molecular weight of 292.14 g/mol. Its IUPAC name is tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate
PubChem CID89144765
Molecular FormulaC14H21BN2O4
Molecular Weight292.14 g/mol
Exact Mass292.16
IUPAC Nametert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate
SMILESC=C1OB(c2cn(C(=O)OC(C)(C)C)nc2C)OC1(C)C
InChIInChI=1S/C14H21BN2O4/c1-9-11(15-20-10(2)14(6,7)21-15)8-17(16-9)12(18)19-13(3,4)5/h8H,2H2,1,3-7H3
InChIKeyTTXGHJXQNRFYKZ-UHFFFAOYSA-N
XLogP2.01
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.01
H-Bond Donors ≤ 50
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 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate (CID 89144765) is tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate is C=C1OB(c2cn(C(=O)OC(C)(C)C)nc2C)OC1(C)C.
What is the InChIKey of tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate?
The InChIKey is TTXGHJXQNRFYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O4/c1-9-11(15-20-10(2)14(6,7)21-15)8-17(16-9)12(18)19-13(3,4)5/h8H,2H2,1,3-7H3.
What are the key properties of tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate?
tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate has a molecular weight of 292.14 g/mol, XLogP of 2.01, 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-methylpyrazole-1-carboxylate is sourced from PubChem (CID 89144765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).