4-bromo-1-tritylpyrazole

C22H17BrN2 — CID 10834188

IUPAC4-bromo-1-tritylpyrazole
SMILESBrc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H17BrN2/c23-21-16-24-25(17-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKeyCPENTLJGGGSVAJ-UHFFFAOYSA-N
MW389.30 g/mol
LogP5.49
Rot. Bonds4

About 4-bromo-1-tritylpyrazole

4-bromo-1-tritylpyrazole (PubChem CID 10834188) has the molecular formula C22H17BrN2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 4-bromo-1-tritylpyrazole.

Molecular Properties

Compound Name4-bromo-1-tritylpyrazole
PubChem CID10834188
Molecular FormulaC22H17BrN2
Molecular Weight389.30 g/mol
Exact Mass388.06
IUPAC Name4-bromo-1-tritylpyrazole
SMILESBrc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H17BrN2/c23-21-16-24-25(17-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKeyCPENTLJGGGSVAJ-UHFFFAOYSA-N
XLogP5.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.30
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-tritylpyrazole?
The IUPAC name of 4-bromo-1-tritylpyrazole (CID 10834188) is 4-bromo-1-tritylpyrazole.
What is the SMILES notation for 4-bromo-1-tritylpyrazole?
The canonical SMILES for 4-bromo-1-tritylpyrazole is Brc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-bromo-1-tritylpyrazole?
The InChIKey is CPENTLJGGGSVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2/c23-21-16-24-25(17-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H.
What are the key properties of 4-bromo-1-tritylpyrazole?
4-bromo-1-tritylpyrazole has a molecular weight of 389.30 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-tritylpyrazole is sourced from PubChem (CID 10834188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).