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

C17H29BN2O4 — CID 142603774

IUPAC4-(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
SMILESCC1(C)O[C@H](Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)C(C)(C)O1
InChIInChI=1S/C17H29BN2O4/c1-14(2)13(21-17(7,8)22-14)11-20-10-12(9-19-20)18-23-15(3,4)16(5,6)24-18/h9-10,13H,11H2,1-8H3/t13-/m1/s1
InChIKeyBTITXAJPIYKWOE-CYBMUJFWSA-N
MW336.24 g/mol
LogP2.11
Rot. Bonds3

About 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

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 (PubChem CID 142603774) has the molecular formula C17H29BN2O4 and a molecular weight of 336.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID142603774
Molecular FormulaC17H29BN2O4
Molecular Weight336.24 g/mol
Exact Mass336.22
IUPAC Name4-(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
SMILESCC1(C)O[C@H](Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)C(C)(C)O1
InChIInChI=1S/C17H29BN2O4/c1-14(2)13(21-17(7,8)22-14)11-20-10-12(9-19-20)18-23-15(3,4)16(5,6)24-18/h9-10,13H,11H2,1-8H3/t13-/m1/s1
InChIKeyBTITXAJPIYKWOE-CYBMUJFWSA-N
XLogP2.11
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 86700079
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 142458257
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-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
1-(cuban-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 155487369
1-(3,3-difluoro-2,2-dimethylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142510572
1-[(4-ethylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 166001467
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191
1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164531176

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H](Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is BTITXAJPIYKWOE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H29BN2O4/c1-14(2)13(21-17(7,8)22-14)11-20-10-12(9-19-20)18-23-15(3,4)16(5,6)24-18/h9-10,13H,11H2,1-8H3/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 336.24 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142603774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).