2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C12H19BN2O3 — CID 162760412

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCC1(C)OB(c2cc3n(n2)CCOC3)OC1(C)C
InChIInChI=1S/C12H19BN2O3/c1-11(2)12(3,4)18-13(17-11)10-7-9-8-16-6-5-15(9)14-10/h7H,5-6,8H2,1-4H3
InChIKeyPHSMUOACZLBFLZ-UHFFFAOYSA-N
MW250.11 g/mol
LogP0.71
Rot. Bonds1

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 162760412) has the molecular formula C12H19BN2O3 and a molecular weight of 250.11 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID162760412
Molecular FormulaC12H19BN2O3
Molecular Weight250.11 g/mol
Exact Mass250.15
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCC1(C)OB(c2cc3n(n2)CCOC3)OC1(C)C
InChIInChI=1S/C12H19BN2O3/c1-11(2)12(3,4)18-13(17-11)10-7-9-8-16-6-5-15(9)14-10/h7H,5-6,8H2,1-4H3
InChIKeyPHSMUOACZLBFLZ-UHFFFAOYSA-N
XLogP0.71
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 50.71
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

ethane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 166152262
5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 138991178
N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 156726594
iodo-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 166156309
2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
CID 172644855
4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]morpholine
CID 59353593
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholin-4-amine
CID 44755170
N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 53431576
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]morpholine
CID 130153349
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 59392786

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 162760412) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is CC1(C)OB(c2cc3n(n2)CCOC3)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is PHSMUOACZLBFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O3/c1-11(2)12(3,4)18-13(17-11)10-7-9-8-16-6-5-15(9)14-10/h7H,5-6,8H2,1-4H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 250.11 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 162760412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).