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

C16H21BN2O2 — CID 130120203

IUPAC3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(-c2ccccc2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BN2O2/c1-12-14(17-20-15(2,3)16(4,5)21-17)11-19(18-12)13-9-7-6-8-10-13/h6-11H,1-5H3
InChIKeyMUEPOSBCCYKQGO-UHFFFAOYSA-N
MW284.17 g/mol
LogP2.48
Rot. Bonds2

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

3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 130120203) has the molecular formula C16H21BN2O2 and a molecular weight of 284.17 g/mol. Its IUPAC name is 3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID130120203
Molecular FormulaC16H21BN2O2
Molecular Weight284.17 g/mol
Exact Mass284.17
IUPAC Name3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(-c2ccccc2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BN2O2/c1-12-14(17-20-15(2,3)16(4,5)21-17)11-19(18-12)13-9-7-6-8-10-13/h6-11H,1-5H3
InChIKeyMUEPOSBCCYKQGO-UHFFFAOYSA-N
XLogP2.48
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 130120203) is 3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1nn(-c2ccccc2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is MUEPOSBCCYKQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O2/c1-12-14(17-20-15(2,3)16(4,5)21-17)11-19(18-12)13-9-7-6-8-10-13/h6-11H,1-5H3.
What are the key properties of 3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 284.17 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 130120203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).