3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole

C28H27F3N2 — CID 17025438

IUPAC3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESCc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)c(-c3ccc(C)c(C)c3)c2C)cc1C
InChIInChI=1S/C28H27F3N2/c1-17-9-11-23(13-19(17)3)26-21(5)27(24-12-10-18(2)20(4)14-24)33(32-26)16-22-7-6-8-25(15-22)28(29,30)31/h6-15H,16H2,1-5H3
InChIKeyXEWMPTZAKXCAHE-UHFFFAOYSA-N
MW448.53 g/mol
LogP7.83
Rot. Bonds4

About 3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole

3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole (PubChem CID 17025438) has the molecular formula C28H27F3N2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
PubChem CID17025438
Molecular FormulaC28H27F3N2
Molecular Weight448.53 g/mol
Exact Mass448.21
IUPAC Name3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESCc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)c(-c3ccc(C)c(C)c3)c2C)cc1C
InChIInChI=1S/C28H27F3N2/c1-17-9-11-23(13-19(17)3)26-21(5)27(24-12-10-18(2)20(4)14-24)33(32-26)16-22-7-6-8-25(15-22)28(29,30)31/h6-15H,16H2,1-5H3
InChIKeyXEWMPTZAKXCAHE-UHFFFAOYSA-N
XLogP7.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The IUPAC name of 3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole (CID 17025438) is 3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole.
What is the SMILES notation for 3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The canonical SMILES for 3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole is Cc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)c(-c3ccc(C)c(C)c3)c2C)cc1C.
What is the InChIKey of 3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The InChIKey is XEWMPTZAKXCAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2/c1-17-9-11-23(13-19(17)3)26-21(5)27(24-12-10-18(2)20(4)14-24)33(32-26)16-22-7-6-8-25(15-22)28(29,30)31/h6-15H,16H2,1-5H3.
What are the key properties of 3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole has a molecular weight of 448.53 g/mol, XLogP of 7.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole is sourced from PubChem (CID 17025438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).