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

C14H23BN2O2 — CID 125461589

IUPAC3-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCn1cc(B2OC(C)(C)C(C)(C)O2)c(C2CC2)n1
InChIInChI=1S/C14H23BN2O2/c1-6-17-9-11(12(16-17)10-7-8-10)15-18-13(2,3)14(4,5)19-15/h9-10H,6-8H2,1-5H3
InChIKeyQTGPHRUBZRGBAZ-UHFFFAOYSA-N
MW262.16 g/mol
LogP2.08
Rot. Bonds3

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

3-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 125461589) has the molecular formula C14H23BN2O2 and a molecular weight of 262.16 g/mol. Its IUPAC name is 3-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID125461589
Molecular FormulaC14H23BN2O2
Molecular Weight262.16 g/mol
Exact Mass262.19
IUPAC Name3-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCn1cc(B2OC(C)(C)C(C)(C)O2)c(C2CC2)n1
InChIInChI=1S/C14H23BN2O2/c1-6-17-9-11(12(16-17)10-7-8-10)15-18-13(2,3)14(4,5)19-15/h9-10H,6-8H2,1-5H3
InChIKeyQTGPHRUBZRGBAZ-UHFFFAOYSA-N
XLogP2.08
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 52.08
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-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 125461589) is 3-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C2CC2)n1.
What is the InChIKey of 3-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is QTGPHRUBZRGBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O2/c1-6-17-9-11(12(16-17)10-7-8-10)15-18-13(2,3)14(4,5)19-15/h9-10H,6-8H2,1-5H3.
What are the key properties of 3-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 262.16 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 125461589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).