3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole

C18H14BrCl2F3N2 — CID 87862447

IUPAC3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole
SMILESCc1cc(C2=NN(C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C18H14BrCl2F3N2/c1-10-5-11(3-4-15(10)19)16-9-17(18(22,23)24,26(2)25-16)12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3
InChIKeyQLWOLJNOZCVEMW-UHFFFAOYSA-N
MW466.13 g/mol
LogP6.56
Rot. Bonds2

About 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole

3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole (PubChem CID 87862447) has the molecular formula C18H14BrCl2F3N2 and a molecular weight of 466.13 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole
PubChem CID87862447
Molecular FormulaC18H14BrCl2F3N2
Molecular Weight466.13 g/mol
Exact Mass463.97
IUPAC Name3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole
SMILESCc1cc(C2=NN(C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C18H14BrCl2F3N2/c1-10-5-11(3-4-15(10)19)16-9-17(18(22,23)24,26(2)25-16)12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3
InChIKeyQLWOLJNOZCVEMW-UHFFFAOYSA-N
XLogP6.56
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.13
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole (CID 87862447) is 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole is Cc1cc(C2=NN(C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole?
The InChIKey is QLWOLJNOZCVEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2F3N2/c1-10-5-11(3-4-15(10)19)16-9-17(18(22,23)24,26(2)25-16)12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole?
3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole has a molecular weight of 466.13 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazole is sourced from PubChem (CID 87862447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).