1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C24H34B2N4O4 — CID 159917662

IUPAC1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C15H19BN2O2.C9H15BN2O2/c1-14(2)15(3,4)20-16(19-14)12-10-17-18(11-12)13-8-6-5-7-9-13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-11H,1-4H3;5-6H,1-4H3,(H,11,12)
InChIKeyNXZLAGUOBYMJOH-UHFFFAOYSA-N
MW464.18 g/mol
LogP2.88
Rot. Bonds3

About 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 159917662) has the molecular formula C24H34B2N4O4 and a molecular weight of 464.18 g/mol. Its IUPAC name is 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID159917662
Molecular FormulaC24H34B2N4O4
Molecular Weight464.18 g/mol
Exact Mass464.28
IUPAC Name1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C15H19BN2O2.C9H15BN2O2/c1-14(2)15(3,4)20-16(19-14)12-10-17-18(11-12)13-8-6-5-7-9-13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-11H,1-4H3;5-6H,1-4H3,(H,11,12)
InChIKeyNXZLAGUOBYMJOH-UHFFFAOYSA-N
XLogP2.88
TPSA83.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.18
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 4961249
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 56965771
1-(4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole
CID 67249134
1-Phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 70700444
2-Pyrazol-1-yl-phenyl-boronic acid pinacol ester
CID 66711858
CID 168328958
CID 168328958
1-phenyl-4-(1H-pyrazol-4-yl)-1H-pyrazole
CID 23296382
3-Methyl-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)phenyl)-1H-pyrazole
CID 89835896
3-methyl-1-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 130120203
3-Methyl-1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)phenyl)-1H-pyrazole
CID 133552040
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 157182856
2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 158907001

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 159917662) is 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is NXZLAGUOBYMJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O2.C9H15BN2O2/c1-14(2)15(3,4)20-16(19-14)12-10-17-18(11-12)13-8-6-5-7-9-13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-11H,1-4H3;5-6H,1-4H3,(H,11,12).
What are the key properties of 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 464.18 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 159917662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).