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

C22H25BN2O2 — CID 89498097

IUPAC1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(Cc3ccccc3-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C22H25BN2O2/c1-21(2)22(3,4)27-23(26-21)19-14-24-25(16-19)15-18-12-8-9-13-20(18)17-10-6-5-7-11-17/h5-14,16H,15H2,1-4H3
InChIKeyUKKDNRPOZRKRHL-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.90
Rot. Bonds4

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

1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 89498097) has the molecular formula C22H25BN2O2 and a molecular weight of 360.27 g/mol. Its IUPAC name is 1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID89498097
Molecular FormulaC22H25BN2O2
Molecular Weight360.27 g/mol
Exact Mass360.20
IUPAC Name1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(Cc3ccccc3-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C22H25BN2O2/c1-21(2)22(3,4)27-23(26-21)19-14-24-25(16-19)15-18-12-8-9-13-20(18)17-10-6-5-7-11-17/h5-14,16H,15H2,1-4H3
InChIKeyUKKDNRPOZRKRHL-UHFFFAOYSA-N
XLogP3.90
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 89498097) is 1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(Cc3ccccc3-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is UKKDNRPOZRKRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN2O2/c1-21(2)22(3,4)27-23(26-21)19-14-24-25(16-19)15-18-12-8-9-13-20(18)17-10-6-5-7-11-17/h5-14,16H,15H2,1-4H3.
What are the key properties of 1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 360.27 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 89498097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).