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

C13H21BN2O4 — CID 66762411

IUPAC3-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(C2COCO2)n1
InChIInChI=1S/C13H21BN2O4/c1-12(2)13(3,4)20-14(19-12)9-6-16(5)15-11(9)10-7-17-8-18-10/h6,10H,7-8H2,1-5H3
InChIKeyOKGITHNKKWRDII-UHFFFAOYSA-N
MW280.13 g/mol
LogP0.76
Rot. Bonds2

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

3-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 66762411) has the molecular formula C13H21BN2O4 and a molecular weight of 280.13 g/mol. Its IUPAC name is 3-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID66762411
Molecular FormulaC13H21BN2O4
Molecular Weight280.13 g/mol
Exact Mass280.16
IUPAC Name3-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(C2COCO2)n1
InChIInChI=1S/C13H21BN2O4/c1-12(2)13(3,4)20-14(19-12)9-6-16(5)15-11(9)10-7-17-8-18-10/h6,10H,7-8H2,1-5H3
InChIKeyOKGITHNKKWRDII-UHFFFAOYSA-N
XLogP0.76
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 66762411) is 3-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C2COCO2)n1.
What is the InChIKey of 3-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is OKGITHNKKWRDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O4/c1-12(2)13(3,4)20-14(19-12)9-6-16(5)15-11(9)10-7-17-8-18-10/h6,10H,7-8H2,1-5H3.
What are the key properties of 3-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 280.13 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-4-yl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 66762411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).