1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole

C16H29BN2O2 — CID 163384455

IUPAC1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole
SMILESCC(C)c1ccn(CC(C)(C)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C16H29BN2O2/c1-12(2)13-9-10-19(18-13)11-14(3,4)17-20-15(5,6)16(7,8)21-17/h9-10,12H,11H2,1-8H3
InChIKeyBNTJWFLFIDWRMQ-UHFFFAOYSA-N
MW292.23 g/mol
LogP3.88
Rot. Bonds4

About 1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole

1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole (PubChem CID 163384455) has the molecular formula C16H29BN2O2 and a molecular weight of 292.23 g/mol. Its IUPAC name is 1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole
PubChem CID163384455
Molecular FormulaC16H29BN2O2
Molecular Weight292.23 g/mol
Exact Mass292.23
IUPAC Name1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole
SMILESCC(C)c1ccn(CC(C)(C)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C16H29BN2O2/c1-12(2)13-9-10-19(18-13)11-14(3,4)17-20-15(5,6)16(7,8)21-17/h9-10,12H,11H2,1-8H3
InChIKeyBNTJWFLFIDWRMQ-UHFFFAOYSA-N
XLogP3.88
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole 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-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole?
The IUPAC name of 1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole (CID 163384455) is 1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole.
What is the SMILES notation for 1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole?
The canonical SMILES for 1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole is CC(C)c1ccn(CC(C)(C)B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of 1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole?
The InChIKey is BNTJWFLFIDWRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BN2O2/c1-12(2)13-9-10-19(18-13)11-14(3,4)17-20-15(5,6)16(7,8)21-17/h9-10,12H,11H2,1-8H3.
What are the key properties of 1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole?
1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole has a molecular weight of 292.23 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole is sourced from PubChem (CID 163384455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).