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

C14H23BN2O4 — CID 86700079

IUPAC1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C[C@H]3COCCO3)c2)OC1(C)C
InChIInChI=1S/C14H23BN2O4/c1-13(2)14(3,4)21-15(20-13)11-7-16-17(8-11)9-12-10-18-5-6-19-12/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m0/s1
InChIKeyDGBPIUHUJOTLCV-LBPRGKRZSA-N
MW294.16 g/mol
LogP0.60
Rot. Bonds3

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

1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 86700079) has the molecular formula C14H23BN2O4 and a molecular weight of 294.16 g/mol. Its IUPAC name is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID86700079
Molecular FormulaC14H23BN2O4
Molecular Weight294.16 g/mol
Exact Mass294.18
IUPAC Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C[C@H]3COCCO3)c2)OC1(C)C
InChIInChI=1S/C14H23BN2O4/c1-13(2)14(3,4)21-15(20-13)11-7-16-17(8-11)9-12-10-18-5-6-19-12/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m0/s1
InChIKeyDGBPIUHUJOTLCV-LBPRGKRZSA-N
XLogP0.60
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 134129804
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 142458257
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazole
CID 142603774
1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 171548959
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
1-(oxan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66520913
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
1-(cuban-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 155487369
1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
CID 59320389
tert-butyl (4S)-2,2-dimethyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 142603673

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 86700079) is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(C[C@H]3COCCO3)c2)OC1(C)C.
What is the InChIKey of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is DGBPIUHUJOTLCV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23BN2O4/c1-13(2)14(3,4)21-15(20-13)11-7-16-17(8-11)9-12-10-18-5-6-19-12/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 294.16 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 86700079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).