1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C14H23BN2O3 — CID 124635723

IUPAC1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2ccn([C@@H]3CCCCO3)n2)OC1(C)C
InChIInChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-9-17(16-11)12-7-5-6-10-18-12/h8-9,12H,5-7,10H2,1-4H3/t12-/m0/s1
InChIKeyPJRWOBTYGKIHPV-LBPRGKRZSA-N
MW278.16 g/mol
LogP1.88
Rot. Bonds2

About 1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 124635723) has the molecular formula C14H23BN2O3 and a molecular weight of 278.16 g/mol. Its IUPAC name is 1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID124635723
Molecular FormulaC14H23BN2O3
Molecular Weight278.16 g/mol
Exact Mass278.18
IUPAC Name1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2ccn([C@@H]3CCCCO3)n2)OC1(C)C
InChIInChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-9-17(16-11)12-7-5-6-10-18-12/h8-9,12H,5-7,10H2,1-4H3/t12-/m0/s1
InChIKeyPJRWOBTYGKIHPV-LBPRGKRZSA-N
XLogP1.88
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(oxan-2-yl)pyrazole
CID 155895541
1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 59276241
3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 169231053
3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole
CID 90437226
4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole
CID 89201384
3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 168868978
1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164658802
4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane
CID 158976029
[1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
CID 162683794
1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164649337
4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
CID 172644725
4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole
CID 164762772

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 124635723) is 1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2ccn([C@@H]3CCCCO3)n2)OC1(C)C.
What is the InChIKey of 1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is PJRWOBTYGKIHPV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-9-17(16-11)12-7-5-6-10-18-12/h8-9,12H,5-7,10H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 278.16 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 124635723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).