5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole

C14H22BN5O2 — CID 177148211

IUPAC5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole
SMILESCC(C)(c1ncn[nH]1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H22BN5O2/c1-12(2,11-16-9-17-19-11)20-8-10(7-18-20)15-21-13(3,4)14(5,6)22-15/h7-9H,1-6H3,(H,16,17,19)
InChIKeyDIGUPKBGGSEIFU-UHFFFAOYSA-N
MW303.18 g/mol
LogP1.08
Rot. Bonds3

About 5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole

5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole (PubChem CID 177148211) has the molecular formula C14H22BN5O2 and a molecular weight of 303.18 g/mol. Its IUPAC name is 5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole
PubChem CID177148211
Molecular FormulaC14H22BN5O2
Molecular Weight303.18 g/mol
Exact Mass303.19
IUPAC Name5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole
SMILESCC(C)(c1ncn[nH]1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H22BN5O2/c1-12(2,11-16-9-17-19-11)20-8-10(7-18-20)15-21-13(3,4)14(5,6)22-15/h7-9H,1-6H3,(H,16,17,19)
InChIKeyDIGUPKBGGSEIFU-UHFFFAOYSA-N
XLogP1.08
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanal
CID 147325958
1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90104495
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
CID 131750013
1-(3,3-difluoro-2,2-dimethylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142510572
bis(phosphanyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 123424092
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 122241007
ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate
CID 165111873
N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide
CID 174066090
3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine
CID 171921879
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 142458257

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole (CID 177148211) is 5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole is CC(C)(c1ncn[nH]1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole?
The InChIKey is DIGUPKBGGSEIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BN5O2/c1-12(2,11-16-9-17-19-11)20-8-10(7-18-20)15-21-13(3,4)14(5,6)22-15/h7-9H,1-6H3,(H,16,17,19).
What are the key properties of 5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole?
5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole has a molecular weight of 303.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 177148211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).