1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane

C14H22BN3O2 — CID 156727647

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCC1(C)OB(c2cnn(C34CNCC3C4)c2)OC1(C)C
InChIInChI=1S/C14H22BN3O2/c1-12(2)13(3,4)20-15(19-12)11-7-17-18(8-11)14-5-10(14)6-16-9-14/h7-8,10,16H,5-6,9H2,1-4H3
InChIKeySRRCCJMXGVJMNV-UHFFFAOYSA-N
MW275.16 g/mol
LogP0.50
Rot. Bonds2

About 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 156727647) has the molecular formula C14H22BN3O2 and a molecular weight of 275.16 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID156727647
Molecular FormulaC14H22BN3O2
Molecular Weight275.16 g/mol
Exact Mass275.18
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCC1(C)OB(c2cnn(C34CNCC3C4)c2)OC1(C)C
InChIInChI=1S/C14H22BN3O2/c1-12(2)13(3,4)20-15(19-12)11-7-17-18(8-11)14-5-10(14)6-16-9-14/h7-8,10,16H,5-6,9H2,1-4H3
InChIKeySRRCCJMXGVJMNV-UHFFFAOYSA-N
XLogP0.50
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 140807328
1-[(3S)-pyrrolidin-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 99866972
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 142458257
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile
CID 90296660
1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 134129804
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
CID 164585973
CID 164585973
1-(3,3-difluoro-2,2-dimethylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142510572
ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate
CID 90296726
1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 171548959
bis(phosphanyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 123424092

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane (CID 156727647) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane is CC1(C)OB(c2cnn(C34CNCC3C4)c2)OC1(C)C.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is SRRCCJMXGVJMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BN3O2/c1-12(2)13(3,4)20-15(19-12)11-7-17-18(8-11)14-5-10(14)6-16-9-14/h7-8,10,16H,5-6,9H2,1-4H3.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 275.16 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 156727647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).