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

C14H25BN2O2 — CID 2759831

IUPAC1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H25BN2O2/c1-11(2)7-8-17-10-12(9-16-17)15-18-13(3,4)14(5,6)19-15/h9-11H,7-8H2,1-6H3
InChIKeyYFNOUGJZNHTYAD-UHFFFAOYSA-N
MW264.18 g/mol
LogP2.23
Rot. Bonds4

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

1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 2759831) has the molecular formula C14H25BN2O2 and a molecular weight of 264.18 g/mol. Its IUPAC name is 1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID2759831
Molecular FormulaC14H25BN2O2
Molecular Weight264.18 g/mol
Exact Mass264.20
IUPAC Name1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H25BN2O2/c1-11(2)7-8-17-10-12(9-16-17)15-18-13(3,4)14(5,6)19-15/h9-11H,7-8H2,1-6H3
InChIKeyYFNOUGJZNHTYAD-UHFFFAOYSA-N
XLogP2.23
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.18
LogP ≤ 52.23
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-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 2759831) is 1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is YFNOUGJZNHTYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BN2O2/c1-11(2)7-8-17-10-12(9-16-17)15-18-13(3,4)14(5,6)19-15/h9-11H,7-8H2,1-6H3.
What are the key properties of 1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 264.18 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 2759831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).