1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C15H27BN2O3 — CID 122241007

IUPAC1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)(C)OCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H27BN2O3/c1-13(2,3)19-9-8-18-11-12(10-17-18)16-20-14(4,5)15(6,7)21-16/h10-11H,8-9H2,1-7H3
InChIKeyJLNWBAHKJLQENV-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.00
Rot. Bonds4

About 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 122241007) has the molecular formula C15H27BN2O3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID122241007
Molecular FormulaC15H27BN2O3
Molecular Weight294.20 g/mol
Exact Mass294.21
IUPAC Name1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)(C)OCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H27BN2O3/c1-13(2,3)19-9-8-18-11-12(10-17-18)16-20-14(4,5)15(6,7)21-16/h10-11H,8-9H2,1-7H3
InChIKeyJLNWBAHKJLQENV-UHFFFAOYSA-N
XLogP2.00
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butoxy]acetate
CID 145261866
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole
CID 146695577
ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163256208
2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide
CID 165152497
1-(3,3-difluoro-2,2-dimethylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142510572
1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
CID 59320389
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
tert-butyl-diphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]silane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 157133258
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 137333342
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
CID 126963332

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 122241007) is 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)(C)OCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is JLNWBAHKJLQENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BN2O3/c1-13(2,3)19-9-8-18-11-12(10-17-18)16-20-14(4,5)15(6,7)21-16/h10-11H,8-9H2,1-7H3.
What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 294.20 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 122241007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).