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

C13H21BN2O2 — CID 56965732

IUPAC1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C3CCC3)c2)OC1(C)C
InChIInChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-15-16(9-10)11-6-5-7-11/h8-9,11H,5-7H2,1-4H3
InChIKeyOBCTWWFLJFCNPC-UHFFFAOYSA-N
MW248.13 g/mol
LogP1.91
Rot. Bonds2

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

1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 56965732) has the molecular formula C13H21BN2O2 and a molecular weight of 248.13 g/mol. Its IUPAC name is 1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID56965732
Molecular FormulaC13H21BN2O2
Molecular Weight248.13 g/mol
Exact Mass248.17
IUPAC Name1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C3CCC3)c2)OC1(C)C
InChIInChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-15-16(9-10)11-6-5-7-11/h8-9,11H,5-7H2,1-4H3
InChIKeyOBCTWWFLJFCNPC-UHFFFAOYSA-N
XLogP1.91
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 51.91
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 1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 56965732) is 1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(C3CCC3)c2)OC1(C)C.
What is the InChIKey of 1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is OBCTWWFLJFCNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-15-16(9-10)11-6-5-7-11/h8-9,11H,5-7H2,1-4H3.
What are the key properties of 1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 248.13 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 56965732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).