3-bromo-5-chloro-1-tritylpyrazole

C22H16BrClN2 — CID 135206927

IUPAC3-bromo-5-chloro-1-tritylpyrazole
SMILESClc1cc(Br)nn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16BrClN2/c23-20-16-21(24)26(25-20)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
InChIKeyBAYMQMWWNFMQHO-UHFFFAOYSA-N
MW423.74 g/mol
LogP6.14
Rot. Bonds4

About 3-bromo-5-chloro-1-tritylpyrazole

3-bromo-5-chloro-1-tritylpyrazole (PubChem CID 135206927) has the molecular formula C22H16BrClN2 and a molecular weight of 423.74 g/mol. Its IUPAC name is 3-bromo-5-chloro-1-tritylpyrazole.

Molecular Properties

Compound Name3-bromo-5-chloro-1-tritylpyrazole
PubChem CID135206927
Molecular FormulaC22H16BrClN2
Molecular Weight423.74 g/mol
Exact Mass422.02
IUPAC Name3-bromo-5-chloro-1-tritylpyrazole
SMILESClc1cc(Br)nn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16BrClN2/c23-20-16-21(24)26(25-20)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
InChIKeyBAYMQMWWNFMQHO-UHFFFAOYSA-N
XLogP6.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.74
LogP ≤ 56.14
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 3-bromo-5-chloro-1-tritylpyrazole?
The IUPAC name of 3-bromo-5-chloro-1-tritylpyrazole (CID 135206927) is 3-bromo-5-chloro-1-tritylpyrazole.
What is the SMILES notation for 3-bromo-5-chloro-1-tritylpyrazole?
The canonical SMILES for 3-bromo-5-chloro-1-tritylpyrazole is Clc1cc(Br)nn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-bromo-5-chloro-1-tritylpyrazole?
The InChIKey is BAYMQMWWNFMQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN2/c23-20-16-21(24)26(25-20)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H.
What are the key properties of 3-bromo-5-chloro-1-tritylpyrazole?
3-bromo-5-chloro-1-tritylpyrazole has a molecular weight of 423.74 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-1-tritylpyrazole is sourced from PubChem (CID 135206927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).