3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C12H21BN2O2 — CID 79661133

IUPAC3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCc1nn(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BN2O2/c1-7-10-9(8-15(6)14-10)13-16-11(2,3)12(4,5)17-13/h8H,7H2,1-6H3
InChIKeyYLKPOHNZXRNSDB-UHFFFAOYSA-N
MW236.12 g/mol
LogP1.28
Rot. Bonds2

About 3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 79661133) has the molecular formula C12H21BN2O2 and a molecular weight of 236.12 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID79661133
Molecular FormulaC12H21BN2O2
Molecular Weight236.12 g/mol
Exact Mass236.17
IUPAC Name3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCc1nn(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BN2O2/c1-7-10-9(8-15(6)14-10)13-16-11(2,3)12(4,5)17-13/h8H,7H2,1-6H3
InChIKeyYLKPOHNZXRNSDB-UHFFFAOYSA-N
XLogP1.28
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 79661133) is 3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is YLKPOHNZXRNSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN2O2/c1-7-10-9(8-15(6)14-10)13-16-11(2,3)12(4,5)17-13/h8H,7H2,1-6H3.
What are the key properties of 3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 236.12 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 79661133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).