3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole

C29H31BN2O2 — CID 66905574

IUPAC3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C29H31BN2O2/c1-22-26(30-33-27(2,3)28(4,5)34-30)21-32(31-22)29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-21H,1-5H3
InChIKeyOJLRKCMTJKNLBY-UHFFFAOYSA-N
MW450.39 g/mol
LogP5.33
Rot. Bonds5

About 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole

3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole (PubChem CID 66905574) has the molecular formula C29H31BN2O2 and a molecular weight of 450.39 g/mol. Its IUPAC name is 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole.

Molecular Properties

Compound Name3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole
PubChem CID66905574
Molecular FormulaC29H31BN2O2
Molecular Weight450.39 g/mol
Exact Mass450.25
IUPAC Name3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C29H31BN2O2/c1-22-26(30-33-27(2,3)28(4,5)34-30)21-32(31-22)29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-21H,1-5H3
InChIKeyOJLRKCMTJKNLBY-UHFFFAOYSA-N
XLogP5.33
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole?
The IUPAC name of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole (CID 66905574) is 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole.
What is the SMILES notation for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole?
The canonical SMILES for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole is Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole?
The InChIKey is OJLRKCMTJKNLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BN2O2/c1-22-26(30-33-27(2,3)28(4,5)34-30)21-32(31-22)29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-21H,1-5H3.
What are the key properties of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole?
3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole has a molecular weight of 450.39 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole is sourced from PubChem (CID 66905574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).