sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C13H22BN2NaO3 — CID 175839339

IUPACsodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(C2COC2)cc1B1OC(C)(C)C(C)(C)O1.[H-].[Na+]
InChIInChI=1S/C13H21BN2O3.Na.H/c1-9-11(6-16(15-9)10-7-17-8-10)14-18-12(2,3)13(4,5)19-14;;/h6,10H,7-8H2,1-5H3;;/q;+1;-1
InChIKeyNYJUZMOGNGEIFQ-UHFFFAOYSA-N
MW288.13 g/mol
LogP-1.82
Rot. Bonds2

About sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 175839339) has the molecular formula C13H22BN2NaO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Namesodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID175839339
Molecular FormulaC13H22BN2NaO3
Molecular Weight288.13 g/mol
Exact Mass288.16
IUPAC Namesodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(C2COC2)cc1B1OC(C)(C)C(C)(C)O1.[H-].[Na+]
InChIInChI=1S/C13H21BN2O3.Na.H/c1-9-11(6-16(15-9)10-7-17-8-10)14-18-12(2,3)13(4,5)19-14;;/h6,10H,7-8H2,1-5H3;;/q;+1;-1
InChIKeyNYJUZMOGNGEIFQ-UHFFFAOYSA-N
XLogP-1.82
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 5-1.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 175839339) is sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1nn(C2COC2)cc1B1OC(C)(C)C(C)(C)O1.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is NYJUZMOGNGEIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O3.Na.H/c1-9-11(6-16(15-9)10-7-17-8-10)14-18-12(2,3)13(4,5)19-14;;/h6,10H,7-8H2,1-5H3;;/q;+1;-1.
What are the key properties of sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 288.13 g/mol, XLogP of -1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 175839339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).