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

C15H27BN2O3 — CID 58516018

IUPAC1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCCc1c(B2OC(C)(C)C(C)(C)O2)cnn1CC(C)(C)O
InChIInChI=1S/C15H27BN2O3/c1-8-12-11(9-17-18(12)10-13(2,3)19)16-20-14(4,5)15(6,7)21-16/h9,19H,8,10H2,1-7H3
InChIKeyZBKFACZQRIVRQI-UHFFFAOYSA-N
MW294.20 g/mol
LogP1.52
Rot. Bonds4

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

1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 58516018) has the molecular formula C15H27BN2O3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID58516018
Molecular FormulaC15H27BN2O3
Molecular Weight294.20 g/mol
Exact Mass294.21
IUPAC Name1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCCc1c(B2OC(C)(C)C(C)(C)O2)cnn1CC(C)(C)O
InChIInChI=1S/C15H27BN2O3/c1-8-12-11(9-17-18(12)10-13(2,3)19)16-20-14(4,5)15(6,7)21-16/h9,19H,8,10H2,1-7H3
InChIKeyZBKFACZQRIVRQI-UHFFFAOYSA-N
XLogP1.52
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 42647313
CID 42647313
CID 42647316
CID 42647316
CID 66509566
CID 66509566
CID 60136531
CID 60136531
CID 67004698
CID 67004698
CID 70701162
CID 70701162
CID 71062819
CID 71062819
CID 75356280
CID 75356280
CID 79661133
CID 79661133
CID 79661470
CID 79661470
CID 79661556
CID 79661556
CID 123793737
CID 123793737

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol (CID 58516018) is 1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol is CCc1c(B2OC(C)(C)C(C)(C)O2)cnn1CC(C)(C)O.
What is the InChIKey of 1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is ZBKFACZQRIVRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BN2O3/c1-8-12-11(9-17-18(12)10-13(2,3)19)16-20-14(4,5)15(6,7)21-16/h9,19H,8,10H2,1-7H3.
What are the key properties of 1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol?
1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 294.20 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 58516018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).