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

C11H19BN2O2 — CID 91001245

IUPAC1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1cn(C)nc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H19BN2O2/c1-8-7-14(6)13-9(8)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3
InChIKeyRLFVYYOHIPWPAB-UHFFFAOYSA-N
MW222.10 g/mol
LogP1.03
Rot. Bonds1

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

1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 91001245) has the molecular formula C11H19BN2O2 and a molecular weight of 222.10 g/mol. Its IUPAC name is 1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID91001245
Molecular FormulaC11H19BN2O2
Molecular Weight222.10 g/mol
Exact Mass222.15
IUPAC Name1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1cn(C)nc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H19BN2O2/c1-8-7-14(6)13-9(8)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3
InChIKeyRLFVYYOHIPWPAB-UHFFFAOYSA-N
XLogP1.03
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.10
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole
CID 165465391
[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid
CID 68670616
2,3,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 71277159
4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 155673175
7-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 139022780
1,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2795311
1,3,4-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 123371844
1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 59474408
bis(1,4-dimethylpyrazol-3-yl)diazene
CID 162540280
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
CID 118994077
1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine
CID 170589931

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 91001245) is 1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1cn(C)nc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is RLFVYYOHIPWPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BN2O2/c1-8-7-14(6)13-9(8)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3.
What are the key properties of 1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 222.10 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 91001245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).