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

C18H25BN2O2 — CID 90104495

IUPAC1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)(c1ccccc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C18H25BN2O2/c1-16(2,14-10-8-7-9-11-14)21-13-15(12-20-21)19-22-17(3,4)18(5,6)23-19/h7-13H,1-6H3
InChIKeyNUCQORVBLFEZIA-UHFFFAOYSA-N
MW312.22 g/mol
LogP2.97
Rot. Bonds3

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

1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 90104495) has the molecular formula C18H25BN2O2 and a molecular weight of 312.22 g/mol. Its IUPAC name is 1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID90104495
Molecular FormulaC18H25BN2O2
Molecular Weight312.22 g/mol
Exact Mass312.20
IUPAC Name1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)(c1ccccc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C18H25BN2O2/c1-16(2,14-10-8-7-9-11-14)21-13-15(12-20-21)19-22-17(3,4)18(5,6)23-19/h7-13H,1-6H3
InChIKeyNUCQORVBLFEZIA-UHFFFAOYSA-N
XLogP2.97
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 90104495) is 1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)(c1ccccc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is NUCQORVBLFEZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2/c1-16(2,14-10-8-7-9-11-14)21-13-15(12-20-21)19-22-17(3,4)18(5,6)23-19/h7-13H,1-6H3.
What are the key properties of 1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 312.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 90104495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).