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

C27H24BrF3N2 — CID 17025644

IUPAC4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESCc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)c(-c3ccc(C)c(C)c3)c2Br)cc1C
InChIInChI=1S/C27H24BrF3N2/c1-16-8-10-21(12-18(16)3)25-24(28)26(22-11-9-17(2)19(4)13-22)33(32-25)15-20-6-5-7-23(14-20)27(29,30)31/h5-14H,15H2,1-4H3
InChIKeyMMKDSRQAYVPSCP-UHFFFAOYSA-N
MW513.40 g/mol
LogP8.28
Rot. Bonds4

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

4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole (PubChem CID 17025644) has the molecular formula C27H24BrF3N2 and a molecular weight of 513.40 g/mol. Its IUPAC name is 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
PubChem CID17025644
Molecular FormulaC27H24BrF3N2
Molecular Weight513.40 g/mol
Exact Mass512.11
IUPAC Name4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESCc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)c(-c3ccc(C)c(C)c3)c2Br)cc1C
InChIInChI=1S/C27H24BrF3N2/c1-16-8-10-21(12-18(16)3)25-24(28)26(22-11-9-17(2)19(4)13-22)33(32-25)15-20-6-5-7-23(14-20)27(29,30)31/h5-14H,15H2,1-4H3
InChIKeyMMKDSRQAYVPSCP-UHFFFAOYSA-N
XLogP8.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The IUPAC name of 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole (CID 17025644) is 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The canonical SMILES for 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole is Cc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)c(-c3ccc(C)c(C)c3)c2Br)cc1C.
What is the InChIKey of 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The InChIKey is MMKDSRQAYVPSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrF3N2/c1-16-8-10-21(12-18(16)3)25-24(28)26(22-11-9-17(2)19(4)13-22)33(32-25)15-20-6-5-7-23(14-20)27(29,30)31/h5-14H,15H2,1-4H3.
What are the key properties of 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole has a molecular weight of 513.40 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole is sourced from PubChem (CID 17025644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).