4-iodo-1-tritylpyrazole

C22H17IN2 — CID 15324479

IUPAC4-iodo-1-tritylpyrazole
SMILESIc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H17IN2/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
InChIKeyUJEYQAFIQWSUOR-UHFFFAOYSA-N
MW436.30 g/mol
LogP5.33
Rot. Bonds4

About 4-iodo-1-tritylpyrazole

4-iodo-1-tritylpyrazole (PubChem CID 15324479) has the molecular formula C22H17IN2 and a molecular weight of 436.30 g/mol. Its IUPAC name is 4-iodo-1-tritylpyrazole.

Molecular Properties

Compound Name4-iodo-1-tritylpyrazole
PubChem CID15324479
Molecular FormulaC22H17IN2
Molecular Weight436.30 g/mol
Exact Mass436.04
IUPAC Name4-iodo-1-tritylpyrazole
SMILESIc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H17IN2/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
InChIKeyUJEYQAFIQWSUOR-UHFFFAOYSA-N
XLogP5.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.30
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-tritylpyrazole?
The IUPAC name of 4-iodo-1-tritylpyrazole (CID 15324479) is 4-iodo-1-tritylpyrazole.
What is the SMILES notation for 4-iodo-1-tritylpyrazole?
The canonical SMILES for 4-iodo-1-tritylpyrazole is Ic1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-iodo-1-tritylpyrazole?
The InChIKey is UJEYQAFIQWSUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2/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-iodo-1-tritylpyrazole?
4-iodo-1-tritylpyrazole has a molecular weight of 436.30 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-tritylpyrazole is sourced from PubChem (CID 15324479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).