4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole

C29H21F3N2 — CID 118526813

IUPAC4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole
SMILESFC(F)(F)c1ccccc1-c1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H21F3N2/c30-29(31,32)27-19-11-10-18-26(27)22-20-33-34(21-22)28(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-21H
InChIKeyTXSFOWMMCKIEJX-UHFFFAOYSA-N
MW454.50 g/mol
LogP7.41
Rot. Bonds5

About 4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole

4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole (PubChem CID 118526813) has the molecular formula C29H21F3N2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole
PubChem CID118526813
Molecular FormulaC29H21F3N2
Molecular Weight454.50 g/mol
Exact Mass454.17
IUPAC Name4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole
SMILESFC(F)(F)c1ccccc1-c1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H21F3N2/c30-29(31,32)27-19-11-10-18-26(27)22-20-33-34(21-22)28(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-21H
InChIKeyTXSFOWMMCKIEJX-UHFFFAOYSA-N
XLogP7.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 57.41
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-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole (CID 118526813) is 4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole is FC(F)(F)c1ccccc1-c1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole?
The InChIKey is TXSFOWMMCKIEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2/c30-29(31,32)27-19-11-10-18-26(27)22-20-33-34(21-22)28(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-21H.
What are the key properties of 4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole?
4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole has a molecular weight of 454.50 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)phenyl]-1-tritylpyrazole is sourced from PubChem (CID 118526813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).