1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole

C23H16ClF3N2O — CID 57458241

IUPAC1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(COc2ccc(-c3ccccc3)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C23H16ClF3N2O/c24-20-8-4-5-9-21(20)29-18(14-22(28-29)23(25,26)27)15-30-19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyVJRVTHJHZWNRNA-UHFFFAOYSA-N
MW428.84 g/mol
LogP6.79
Rot. Bonds5

About 1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole

1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 57458241) has the molecular formula C23H16ClF3N2O and a molecular weight of 428.84 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole
PubChem CID57458241
Molecular FormulaC23H16ClF3N2O
Molecular Weight428.84 g/mol
Exact Mass428.09
IUPAC Name1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(COc2ccc(-c3ccccc3)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C23H16ClF3N2O/c24-20-8-4-5-9-21(20)29-18(14-22(28-29)23(25,26)27)15-30-19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyVJRVTHJHZWNRNA-UHFFFAOYSA-N
XLogP6.79
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.84
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethylpyrazole
CID 4306515
Cav 2.2 blocker 1
CID 73292924
1-(4-Chloro-phenyl)-5-(4-methoxy-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 10360688
5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole
CID 73291871
5-(4-Chlorophenyl)-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(2-methoxyphenyl)-1H-pyrazole
CID 73291874
5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole
CID 73291875
5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole
CID 73293983
5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-[(2S,4R)-2-propan-2-yloxan-4-yl]pyrazole
CID 73294550
5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-[(2R,4R)-2-propan-2-yloxan-4-yl]pyrazole
CID 90040082
5-(4-chlorophenyl)-3-[(2S,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole
CID 90200902
1-(3,4-dichlorophenyl)-3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11180042
1-(4-chlorophenyl)-3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11340857

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole (CID 57458241) is 1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(COc2ccc(-c3ccccc3)cc2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is VJRVTHJHZWNRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O/c24-20-8-4-5-9-21(20)29-18(14-22(28-29)23(25,26)27)15-30-19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-14H,15H2.
What are the key properties of 1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole?
1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 428.84 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 57458241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).