3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole

C17H12BrF3N2 — CID 66789764

IUPAC3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESCc1ccc(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)cc1Br
InChIInChI=1S/C17H12BrF3N2/c1-11-5-6-12(9-15(11)18)16-7-8-23(22-16)14-4-2-3-13(10-14)17(19,20)21/h2-10H,1H3
InChIKeyRNMSJEPFAFRKMQ-UHFFFAOYSA-N
MW381.20 g/mol
LogP5.63
Rot. Bonds2

About 3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole

3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole (PubChem CID 66789764) has the molecular formula C17H12BrF3N2 and a molecular weight of 381.20 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole
PubChem CID66789764
Molecular FormulaC17H12BrF3N2
Molecular Weight381.20 g/mol
Exact Mass380.01
IUPAC Name3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESCc1ccc(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)cc1Br
InChIInChI=1S/C17H12BrF3N2/c1-11-5-6-12(9-15(11)18)16-7-8-23(22-16)14-4-2-3-13(10-14)17(19,20)21/h2-10H,1H3
InChIKeyRNMSJEPFAFRKMQ-UHFFFAOYSA-N
XLogP5.63
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.20
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole (CID 66789764) is 3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole is Cc1ccc(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is RNMSJEPFAFRKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2/c1-11-5-6-12(9-15(11)18)16-7-8-23(22-16)14-4-2-3-13(10-14)17(19,20)21/h2-10H,1H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole?
3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 381.20 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 66789764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).