2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine

C15H29BN4O3 — CID 171656390

IUPAC2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine
SMILESCOCCN1C=C(B2OC(C)(C)C(C)(C)O2)CN1.[H]/N=C/C(C)=N/[H]
InChIInChI=1S/C12H23BN2O3.C3H6N2/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5;1-3(5)2-4/h9,14H,6-8H2,1-5H3;2,4-5H,1H3/b;4-2+,5-3+
InChIKeyCLXDDHILBFIATB-CYHFEHQPSA-N
MW324.23 g/mol
LogP1.64
Rot. Bonds5

About 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine

2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine (PubChem CID 171656390) has the molecular formula C15H29BN4O3 and a molecular weight of 324.23 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine.

Molecular Properties

Compound Name2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine
PubChem CID171656390
Molecular FormulaC15H29BN4O3
Molecular Weight324.23 g/mol
Exact Mass324.23
IUPAC Name2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine
SMILESCOCCN1C=C(B2OC(C)(C)C(C)(C)O2)CN1.[H]/N=C/C(C)=N/[H]
InChIInChI=1S/C12H23BN2O3.C3H6N2/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5;1-3(5)2-4/h9,14H,6-8H2,1-5H3;2,4-5H,1H3/b;4-2+,5-3+
InChIKeyCLXDDHILBFIATB-CYHFEHQPSA-N
XLogP1.64
TPSA90.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine?
The IUPAC name of 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine (CID 171656390) is 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine.
What is the SMILES notation for 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine?
The canonical SMILES for 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine is COCCN1C=C(B2OC(C)(C)C(C)(C)O2)CN1.[H]/N=C/C(C)=N/[H].
What is the InChIKey of 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine?
The InChIKey is CLXDDHILBFIATB-CYHFEHQPSA-N. The full InChI is InChI=1S/C12H23BN2O3.C3H6N2/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5;1-3(5)2-4/h9,14H,6-8H2,1-5H3;2,4-5H,1H3/b;4-2+,5-3+.
What are the key properties of 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine?
2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine has a molecular weight of 324.23 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole;propane-1,2-diimine is sourced from PubChem (CID 171656390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).