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

C11H8BrF3N2 — CID 116862017

IUPAC4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1cccc(-c2n[nH]c(C(F)(F)F)c2Br)c1
InChIInChI=1S/C11H8BrF3N2/c1-6-3-2-4-7(5-6)9-8(12)10(17-16-9)11(13,14)15/h2-5H,1H3,(H,16,17)
InChIKeyMLDJRDWNJMYYPQ-UHFFFAOYSA-N
MW305.10 g/mol
LogP4.17
Rot. Bonds1

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

4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 116862017) has the molecular formula C11H8BrF3N2 and a molecular weight of 305.10 g/mol. Its IUPAC name is 4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID116862017
Molecular FormulaC11H8BrF3N2
Molecular Weight305.10 g/mol
Exact Mass303.98
IUPAC Name4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1cccc(-c2n[nH]c(C(F)(F)F)c2Br)c1
InChIInChI=1S/C11H8BrF3N2/c1-6-3-2-4-7(5-6)9-8(12)10(17-16-9)11(13,14)15/h2-5H,1H3,(H,16,17)
InChIKeyMLDJRDWNJMYYPQ-UHFFFAOYSA-N
XLogP4.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 116861994
2-[3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine
CID 159749532
4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole
CID 91117233
4-[4-bromo-3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 84604286
4-(3-methylphenyl)-5-[3-[5-(3-methylphenyl)-2H-triazol-4-yl]phenyl]-2H-triazole
CID 118532825
2,6-bis(3-methylphenyl)-4-(trifluoromethyl)pyridine
CID 163288516
2-bromo-1,3-bis(3-methylphenyl)benzene
CID 3691341
4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 21071142
3-[4-bromo-3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 84604305
5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole
CID 51072233
1-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)benzene
CID 54289546
3-(1-benzofuran-3-yl)-4-bromo-5-(trifluoromethyl)-1H-pyrazole
CID 116862025

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 116862017) is 4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole is Cc1cccc(-c2n[nH]c(C(F)(F)F)c2Br)c1.
What is the InChIKey of 4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is MLDJRDWNJMYYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2/c1-6-3-2-4-7(5-6)9-8(12)10(17-16-9)11(13,14)15/h2-5H,1H3,(H,16,17).
What are the key properties of 4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 305.10 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 116862017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).