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

C15H27BN2O3 — CID 67004698

IUPAC1-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCc1nn(CC(C)(C)O)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BN2O3/c1-10-12(11(2)18(17-10)9-13(3,4)19)16-20-14(5,6)15(7,8)21-16/h19H,9H2,1-8H3
InChIKeyHWENRWPNBIRPNZ-UHFFFAOYSA-N
MW294.20 g/mol
LogP1.57
Rot. Bonds3

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

1-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 67004698) has the molecular formula C15H27BN2O3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID67004698
Molecular FormulaC15H27BN2O3
Molecular Weight294.20 g/mol
Exact Mass294.21
IUPAC Name1-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCc1nn(CC(C)(C)O)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BN2O3/c1-10-12(11(2)18(17-10)9-13(3,4)19)16-20-14(5,6)15(7,8)21-16/h19H,9H2,1-8H3
InChIKeyHWENRWPNBIRPNZ-UHFFFAOYSA-N
XLogP1.57
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol (CID 67004698) is 1-[3,5-dimethyl-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-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol is Cc1nn(CC(C)(C)O)c(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is HWENRWPNBIRPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BN2O3/c1-10-12(11(2)18(17-10)9-13(3,4)19)16-20-14(5,6)15(7,8)21-16/h19H,9H2,1-8H3.
What are the key properties of 1-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol?
1-[3,5-dimethyl-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 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 67004698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).