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

C12H21BN2O2 — CID 164531176

IUPAC1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCn1cc(B2OC(C)(C)C(C)(CC)O2)cn1
InChIInChI=1S/C12H21BN2O2/c1-6-12(5)11(3,4)16-13(17-12)10-8-14-15(7-2)9-10/h8-9H,6-7H2,1-5H3
InChIKeyAJDHIHKACLIVHA-UHFFFAOYSA-N
MW236.12 g/mol
LogP1.59
Rot. Bonds3

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

1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 164531176) has the molecular formula C12H21BN2O2 and a molecular weight of 236.12 g/mol. Its IUPAC name is 1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID164531176
Molecular FormulaC12H21BN2O2
Molecular Weight236.12 g/mol
Exact Mass236.17
IUPAC Name1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCn1cc(B2OC(C)(C)C(C)(CC)O2)cn1
InChIInChI=1S/C12H21BN2O2/c1-6-12(5)11(3,4)16-13(17-12)10-8-14-15(7-2)9-10/h8-9H,6-7H2,1-5H3
InChIKeyAJDHIHKACLIVHA-UHFFFAOYSA-N
XLogP1.59
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole
CID 146695577
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole
CID 174032713
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-[(4-ethylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 166001467
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 91148375
1-(cuban-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 155487369
1-(3,3-difluoro-2,2-dimethylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142510572
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 122241007

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 164531176) is 1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCn1cc(B2OC(C)(C)C(C)(CC)O2)cn1.
What is the InChIKey of 1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is AJDHIHKACLIVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN2O2/c1-6-12(5)11(3,4)16-13(17-12)10-8-14-15(7-2)9-10/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 236.12 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 164531176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).